2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid

C22H23NO3 — CID 15986756

IUPAC2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cccc(-c2ccccc2)c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C22H23NO3/c24-21(23-20-12-5-4-11-19(20)22(25)26)14-13-16-7-6-10-18(15-16)17-8-2-1-3-9-17/h1-3,6-10,15H,4-5,11-14H2,(H,23,24)(H,25,26)
InChIKeyYASHBHNEQBYZDO-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid

2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 15986756) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID15986756
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cccc(-c2ccccc2)c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C22H23NO3/c24-21(23-20-12-5-4-11-19(20)22(25)26)14-13-16-7-6-10-18(15-16)17-8-2-1-3-9-17/h1-3,6-10,15H,4-5,11-14H2,(H,23,24)(H,25,26)
InChIKeyYASHBHNEQBYZDO-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid (CID 15986756) is 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1cccc(-c2ccccc2)c1)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is YASHBHNEQBYZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-21(23-20-12-5-4-11-19(20)22(25)26)14-13-16-7-6-10-18(15-16)17-8-2-1-3-9-17/h1-3,6-10,15H,4-5,11-14H2,(H,23,24)(H,25,26).
What are the key properties of 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15986756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).