3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid

C19H20O3 — CID 67429420

IUPAC3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid
SMILESC[C@H](O)c1ccc(Cc2c(C(=O)O)cccc2C2CC2)cc1
InChIInChI=1S/C19H20O3/c1-12(20)14-7-5-13(6-8-14)11-18-16(15-9-10-15)3-2-4-17(18)19(21)22/h2-8,12,15,20H,9-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHBTRLRPTCBXSOZ-LBPRGKRZSA-N
MW296.37 g/mol
LogP3.91
Rot. Bonds5

About 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid

3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid (PubChem CID 67429420) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid
PubChem CID67429420
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid
SMILESC[C@H](O)c1ccc(Cc2c(C(=O)O)cccc2C2CC2)cc1
InChIInChI=1S/C19H20O3/c1-12(20)14-7-5-13(6-8-14)11-18-16(15-9-10-15)3-2-4-17(18)19(21)22/h2-8,12,15,20H,9-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHBTRLRPTCBXSOZ-LBPRGKRZSA-N
XLogP3.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-[(2-carboxy-6-hydroxyphenyl)methyl]phenyl]methyl]-3-hydroxybenzoic acid
CID 70452171
3-cyclopropyl-2-methoxybenzoic acid
CID 69106312
2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
CID 174763989
3-hydroxy-2-(2-hydroxypropyl)benzoic acid
CID 174903948
1-[4-(2-cyclopropylphenyl)sulfinylphenyl]ethanol
CID 143136896
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
CID 79977145
4-cyclobutyl-2-ethyl-3-methylbenzoic acid
CID 142717981
4-cyclohexyl-3-(2-methylpropyl)phthalic acid
CID 69475317
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid
CID 91494222
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid?
The IUPAC name of 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid (CID 67429420) is 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid is C[C@H](O)c1ccc(Cc2c(C(=O)O)cccc2C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid?
The InChIKey is HBTRLRPTCBXSOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20O3/c1-12(20)14-7-5-13(6-8-14)11-18-16(15-9-10-15)3-2-4-17(18)19(21)22/h2-8,12,15,20H,9-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid?
3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 67429420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).