cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid

C18H18O2 — CID 127033031

IUPACcis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
InChIKeyAKNVQFLVLPRHIR-FUHWJXTLSA-N
MW266.34 g/mol
LogP3.80
Rot. Bonds4

About cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 127033031) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID127033031
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namecis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
InChIKeyAKNVQFLVLPRHIR-FUHWJXTLSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid (CID 127033031) is cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid is Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is AKNVQFLVLPRHIR-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1.
What are the key properties of cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[(4-methylphenyl)methyl]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 127033031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).