2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid

C27H27ClO5 — CID 118447083

IUPAC2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
SMILESCc1c(OCc2cccc(-c3ccc(Cl)c(C(=O)O)c3)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C27H27ClO5/c1-16-24(11-9-20(25(16)30)23(29)14-27(2,3)4)33-15-17-6-5-7-18(12-17)19-8-10-22(28)21(13-19)26(31)32/h5-13,30H,14-15H2,1-4H3,(H,31,32)
InChIKeyJBQQJEVMKLAPKL-UHFFFAOYSA-N
MW466.96 g/mol
LogP6.92
Rot. Bonds7

About 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid

2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid (PubChem CID 118447083) has the molecular formula C27H27ClO5 and a molecular weight of 466.96 g/mol. Its IUPAC name is 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
PubChem CID118447083
Molecular FormulaC27H27ClO5
Molecular Weight466.96 g/mol
Exact Mass466.15
IUPAC Name2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
SMILESCc1c(OCc2cccc(-c3ccc(Cl)c(C(=O)O)c3)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C27H27ClO5/c1-16-24(11-9-20(25(16)30)23(29)14-27(2,3)4)33-15-17-6-5-7-18(12-17)19-8-10-22(28)21(13-19)26(31)32/h5-13,30H,14-15H2,1-4H3,(H,31,32)
InChIKeyJBQQJEVMKLAPKL-UHFFFAOYSA-N
XLogP6.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
CID 164623088
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
CID 168958378
(Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
CID 135215826
[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551927
2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
CID 175660787
[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
CID 164619502
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268
5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid
CID 164622426
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid (CID 118447083) is 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid is Cc1c(OCc2cccc(-c3ccc(Cl)c(C(=O)O)c3)c2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid?
The InChIKey is JBQQJEVMKLAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClO5/c1-16-24(11-9-20(25(16)30)23(29)14-27(2,3)4)33-15-17-6-5-7-18(12-17)19-8-10-22(28)21(13-19)26(31)32/h5-13,30H,14-15H2,1-4H3,(H,31,32).
What are the key properties of 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid?
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid has a molecular weight of 466.96 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 118447083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).