2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene

C86H108ClF2NO9S — CID 158152941

IUPAC2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene
SMILESCCOc1cc(C)ccc1C.COc1cc(C)ccc1C.Cc1ccc(C)c(C(=O)O)c1.Cc1ccc(C)c(CO)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(O)c1.Cc1ccc(C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C10H14O.C9H12O3S.C9H10O2.2C9H12O.C8H9Cl.2C8H9F.C8H11N.C8H10O/c1-4-11-10-7-8(2)5-6-9(10)3;1-7-4-5-8(2)9(6-7)12-13(3,10)11;1-6-3-4-7(2)8(5-6)9(10)11;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;5*1-6-3-4-7(2)8(9)5-6/h5-7H,4H2,1-3H3;4-6H,1-3H3;3-5H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,10H,6H2,1-2H3;3*3-5H,1-2H3;3-5H,9H2,1-2H3;3-5,9H,1-2H3
InChIKeyFVILOAZZMHNNHP-UHFFFAOYSA-N
MW1405.32 g/mol
LogP22.19
Rot. Bonds7

About 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene

2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene (PubChem CID 158152941) has the molecular formula C86H108ClF2NO9S and a molecular weight of 1405.32 g/mol. Its IUPAC name is 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene
PubChem CID158152941
Molecular FormulaC86H108ClF2NO9S
Molecular Weight1405.32 g/mol
Exact Mass1403.74
IUPAC Name2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene
SMILESCCOc1cc(C)ccc1C.COc1cc(C)ccc1C.Cc1ccc(C)c(C(=O)O)c1.Cc1ccc(C)c(CO)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(O)c1.Cc1ccc(C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C10H14O.C9H12O3S.C9H10O2.2C9H12O.C8H9Cl.2C8H9F.C8H11N.C8H10O/c1-4-11-10-7-8(2)5-6-9(10)3;1-7-4-5-8(2)9(6-7)12-13(3,10)11;1-6-3-4-7(2)8(5-6)9(10)11;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;5*1-6-3-4-7(2)8(9)5-6/h5-7H,4H2,1-3H3;4-6H,1-3H3;3-5H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,10H,6H2,1-2H3;3*3-5H,1-2H3;3-5H,9H2,1-2H3;3-5,9H,1-2H3
InChIKeyFVILOAZZMHNNHP-UHFFFAOYSA-N
XLogP22.19
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.32
LogP ≤ 522.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene with MolForge

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Related Compounds

(2,5-dimethylphenyl)methanol;bis(2-fluoro-1,4-dimethylbenzene);1,4-xylene
CID 158726026
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid
CID 160831582
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075
2-(2,5-dimethylphenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 63527525
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026
1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methoxy-5-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-difluoro-4-methoxy-5-methylbenzene;4,5-difluoro-2-methylaniline;5-fluoro-2-methylaniline;1-fluoro-4-methylbenzene;methane;1-methoxy-2-methylbenzene;1-methoxy-2,4,5-trimethylbenzene;2-methylbenzoic acid;1-methyl-3-methylsulfanylbenzene;1-methyl-4-methylsulfanylbenzene;(2-methylphenyl)methanol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,4-trimethylbenzene;1,4-xylene
CID 160711012
(2,5-dimethylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496404
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 1342326
[2-(2-chloro-4-methylphenoxy)-5-fluorophenyl]methanol
CID 62673083
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene?
The IUPAC name of 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene (CID 158152941) is 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene.
What is the SMILES notation for 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene?
The canonical SMILES for 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene is CCOc1cc(C)ccc1C.COc1cc(C)ccc1C.Cc1ccc(C)c(C(=O)O)c1.Cc1ccc(C)c(CO)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(O)c1.Cc1ccc(C)c(OS(C)(=O)=O)c1.
What is the InChIKey of 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene?
The InChIKey is FVILOAZZMHNNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C9H12O3S.C9H10O2.2C9H12O.C8H9Cl.2C8H9F.C8H11N.C8H10O/c1-4-11-10-7-8(2)5-6-9(10)3;1-7-4-5-8(2)9(6-7)12-13(3,10)11;1-6-3-4-7(2)8(5-6)9(10)11;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;5*1-6-3-4-7(2)8(9)5-6/h5-7H,4H2,1-3H3;4-6H,1-3H3;3-5H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,10H,6H2,1-2H3;3*3-5H,1-2H3;3-5H,9H2,1-2H3;3-5,9H,1-2H3.
What are the key properties of 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene?
2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene has a molecular weight of 1405.32 g/mol, XLogP of 22.19, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethylbenzene;2,5-dimethylaniline;2,5-dimethylbenzoic acid;2,5-dimethylphenol;(2,5-dimethylphenyl) methanesulfonate;(2,5-dimethylphenyl)methanol;2-ethoxy-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);2-methoxy-1,4-dimethylbenzene is sourced from PubChem (CID 158152941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).