(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid

C17H14O2 — CID 71418523

IUPAC(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-12-15(13-8-4-2-5-9-13)17(12,16(18)19)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,19)/t17-/m1/s1
InChIKeyZHNPFUFOTKZZQX-QGZVFWFLSA-N
MW250.30 g/mol
LogP3.50
Rot. Bonds3

About (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid

(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid (PubChem CID 71418523) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
PubChem CID71418523
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-12-15(13-8-4-2-5-9-13)17(12,16(18)19)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,19)/t17-/m1/s1
InChIKeyZHNPFUFOTKZZQX-QGZVFWFLSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid
CID 129248344
N,N-dimethyl-1,2,3-triphenylcycloprop-2-en-1-amine
CID 616519
2-hydroxy-3,4,5,5-tetraphenyloxaborole
CID 171341449
acetic acid;1,1'-biphenyl;ethane
CID 91464981
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
acetic acid;1,1'-biphenyl;zinc
CID 70522083
methyl (1R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-diphenylcycloprop-2-ene-1-carboxylate
CID 102291630
1-methyl-2-[[(1R)-2-methyl-1,3-diphenylcycloprop-2-en-1-yl]methyl]benzene
CID 9498806
4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one
CID 102499423
(1-methoxy-2,4-dimethyl-3,5-diphenylcyclopenta-2,4-dien-1-yl)benzene
CID 102256835

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid (CID 71418523) is (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid is CC1=C(c2ccccc2)[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid?
The InChIKey is ZHNPFUFOTKZZQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14O2/c1-12-15(13-8-4-2-5-9-13)17(12,16(18)19)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,19)/t17-/m1/s1.
What are the key properties of (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid?
(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid is sourced from PubChem (CID 71418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).