cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

C18H15ClO4 — CID 146198441

IUPACcis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C[C@]2(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClO4/c1-23-16(20)12-4-2-11(3-5-12)15-10-18(15,17(21)22)13-6-8-14(19)9-7-13/h2-9,15H,10H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyXCRJASPLFOMMNX-QAPCUYQASA-N
MW330.77 g/mol
LogP3.64
Rot. Bonds4

About cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 146198441) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID146198441
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Namecis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C[C@]2(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClO4/c1-23-16(20)12-4-2-11(3-5-12)15-10-18(15,17(21)22)13-6-8-14(19)9-7-13/h2-9,15H,10H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyXCRJASPLFOMMNX-QAPCUYQASA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146201513
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8589552
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
methyl 4-[(3S,7R)-3-(4-chlorophenyl)-8-cyano-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497491
methyl 4-[(2R,3S,5S)-5-hydroxy-2-(4-methoxycarbonylphenyl)-3-phenyloxolane-2-carbonyl]benzoate
CID 102258342
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
CID 10446600
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (CID 146198441) is cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is COC(=O)c1ccc([C@H]2C[C@]2(C(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is XCRJASPLFOMMNX-QAPCUYQASA-N. The full InChI is InChI=1S/C18H15ClO4/c1-23-16(20)12-4-2-11(3-5-12)15-10-18(15,17(21)22)13-6-8-14(19)9-7-13/h2-9,15H,10H2,1H3,(H,21,22)/t15-,18+/m1/s1.
What are the key properties of cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146198441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).