2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline

C127H154F5NO9 — CID 158877690

IUPAC2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline
SMILESCC(C)c1cc2ccccc2oc1=O.CC(C)c1ccc(F)cc1.CC(C)c1ccc2ccccc2c1O.CC(C)c1ccc2ccccc2n1.CC(C)c1ccccc1O.CC(C)c1coc2ccccc2c1=O.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)c(F)c1F.Cc1ccc(C(C)C)c(O)c1O.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1O
InChIInChI=1S/C13H14O.C12H13N.2C12H12O2.C10H12F2.2C10H13F.C10H14O2.C10H14O.C10H14.C9H11F.C9H12O/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)14;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)10-7-9-5-3-4-6-11(9)14-12(10)13;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;3-9H,1-2H3;2*3-8H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7,10H,1-2H3
InChIKeyJCQHTVLHXMCBKL-UHFFFAOYSA-N
MW1933.62 g/mol
LogP36.71
Rot. Bonds12

About 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline

2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline (PubChem CID 158877690) has the molecular formula C127H154F5NO9 and a molecular weight of 1933.62 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline
PubChem CID158877690
Molecular FormulaC127H154F5NO9
Molecular Weight1933.62 g/mol
Exact Mass1932.15
IUPAC Name2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline
SMILESCC(C)c1cc2ccccc2oc1=O.CC(C)c1ccc(F)cc1.CC(C)c1ccc2ccccc2c1O.CC(C)c1ccc2ccccc2n1.CC(C)c1ccccc1O.CC(C)c1coc2ccccc2c1=O.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)c(F)c1F.Cc1ccc(C(C)C)c(O)c1O.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1O
InChIInChI=1S/C13H14O.C12H13N.2C12H12O2.C10H12F2.2C10H13F.C10H14O2.C10H14O.C10H14.C9H11F.C9H12O/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)14;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)10-7-9-5-3-4-6-11(9)14-12(10)13;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;3-9H,1-2H3;2*3-8H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7,10H,1-2H3
InChIKeyJCQHTVLHXMCBKL-UHFFFAOYSA-N
XLogP36.71
TPSA174.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001933.62
LogP ≤ 536.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

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2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
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3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10836134
4-(((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)methyl)benzoic acid
CID 44352148
3-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
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2-[4-(2-Ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
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4-Oxo-2-[3-((E)-2-quinolin-2-yl-vinyl)-phenyl]-4H-chromene-7-carboxylic acid
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2-(5,7-Dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid
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6-Fluoro-2-(2-methyl-4-phenoxy-5-prop-1-en-2-ylphenyl)quinoline-4-carboxylic acid
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15-Fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline?
The IUPAC name of 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline (CID 158877690) is 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline?
The canonical SMILES for 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline is CC(C)c1cc2ccccc2oc1=O.CC(C)c1ccc(F)cc1.CC(C)c1ccc2ccccc2c1O.CC(C)c1ccc2ccccc2n1.CC(C)c1ccccc1O.CC(C)c1coc2ccccc2c1=O.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)c(F)c1F.Cc1ccc(C(C)C)c(O)c1O.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1O.
What is the InChIKey of 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline?
The InChIKey is JCQHTVLHXMCBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C12H13N.2C12H12O2.C10H12F2.2C10H13F.C10H14O2.C10H14O.C10H14.C9H11F.C9H12O/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)14;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)10-7-9-5-3-4-6-11(9)14-12(10)13;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;3-9H,1-2H3;2*3-8H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7,10H,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline?
2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline has a molecular weight of 1933.62 g/mol, XLogP of 36.71, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;3-methyl-6-propan-2-ylbenzene-1,2-diol;2-methyl-5-propan-2-ylphenol;3-propan-2-ylchromen-2-one;3-propan-2-ylchromen-4-one;2-propan-2-ylnaphthalen-1-ol;2-propan-2-ylphenol;2-propan-2-ylquinoline is sourced from PubChem (CID 158877690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).