1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol

C62H75Cl2F2NO3 — CID 159098837

IUPAC1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=NC2
InChIInChI=1S/C13H14O.C12H15N.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyKDABYQLCSBUARR-UHFFFAOYSA-N
MW991.19 g/mol
LogP19.26
Rot. Bonds6

About 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol

1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol (PubChem CID 159098837) has the molecular formula C62H75Cl2F2NO3 and a molecular weight of 991.19 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol.

Molecular Properties

Compound Name1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
PubChem CID159098837
Molecular FormulaC62H75Cl2F2NO3
Molecular Weight991.19 g/mol
Exact Mass989.51
IUPAC Name1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=NC2
InChIInChI=1S/C13H14O.C12H15N.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyKDABYQLCSBUARR-UHFFFAOYSA-N
XLogP19.26
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.19
LogP ≤ 519.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol with MolForge

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Related Compounds

1-[(4-Chlorophenyl)-[(4-chlorophenyl)methylideneamino]methyl]naphthalen-2-ol
CID 4289227
2,6-Naphthalenediol, 1,5-bis[(2,4-dichlorobenzylimino)methyl]-
CID 594431
N-[2,7-Dihydroxy-1-naphthal]-2,4-dichlorobenzylamine
CID 594576
4-chloro-3-propan-2-ylaniline;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
CID 161465417
1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol
CID 165054892
1-[[(4-Chlorophenyl)methylideneamino]-phenylmethyl]naphthalen-2-ol
CID 13383182
1-[1-[(4-Chlorophenyl)methylideneamino]-2-methylpropyl]naphthalen-2-ol
CID 16092697
1-[[(4-Chlorophenyl)methylideneamino]-(4-methylphenyl)methyl]naphthalen-2-ol
CID 71505579

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The IUPAC name of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol (CID 159098837) is 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol.
What is the SMILES notation for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The canonical SMILES for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol is CC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=NC2.
What is the InChIKey of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
The InChIKey is KDABYQLCSBUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C12H15N.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-8(2)12-9(3)4-5-10-6-13-7-11(10)12;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4-5,7-8H,6H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol?
1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol has a molecular weight of 991.19 g/mol, XLogP of 19.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol is sourced from PubChem (CID 159098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).