2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid

C21H22O4 — CID 70066167

IUPAC2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C(CCC(c1ccccc1)c1ccccc1)C1CC1C(=O)O
InChIInChI=1S/C21H22O4/c22-20(23)17(18-13-19(18)21(24)25)12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,23)(H,24,25)
InChIKeyKTCJUQYDBRHEFS-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.02
Rot. Bonds8

About 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid

2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid (PubChem CID 70066167) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid
PubChem CID70066167
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C(CCC(c1ccccc1)c1ccccc1)C1CC1C(=O)O
InChIInChI=1S/C21H22O4/c22-20(23)17(18-13-19(18)21(24)25)12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,23)(H,24,25)
InChIKeyKTCJUQYDBRHEFS-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 165353427
cis-(1R,2S)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 130979849
2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid
CID 70076406
2-[dimethylamino(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 116908350
2-(2-amino-1-hydroxy-3-phenylpropyl)cyclopropane-1-carboxylic acid
CID 70065894
2-[hydroxy(phenyl)methyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392534
trans-(1S,2S)-2-[4-(3,3-diphenylpropyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 10714663
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019831
2-[amino-(3,4-dichlorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938659
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
2-[1-(2,6-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83925000

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid (CID 70066167) is 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid is O=C(O)C(CCC(c1ccccc1)c1ccccc1)C1CC1C(=O)O.
What is the InChIKey of 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid?
The InChIKey is KTCJUQYDBRHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c22-20(23)17(18-13-19(18)21(24)25)12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,23)(H,24,25).
What are the key properties of 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid?
2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-4,4-diphenylbutyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).