2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid

C22H23NO3 — CID 15986831

IUPAC2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C22H23NO3/c24-21(23-20-9-5-4-8-19(20)22(25)26)15-12-16-10-13-18(14-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15H2,(H,23,24)(H,25,26)
InChIKeyGGHSFRTWOSWSTO-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid

2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 15986831) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID15986831
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C22H23NO3/c24-21(23-20-9-5-4-8-19(20)22(25)26)15-12-16-10-13-18(14-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15H2,(H,23,24)(H,25,26)
InChIKeyGGHSFRTWOSWSTO-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-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid (CID 15986831) is 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1ccc(-c2ccccc2)cc1)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is GGHSFRTWOSWSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-21(23-20-9-5-4-8-19(20)22(25)26)15-12-16-10-13-18(14-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15H2,(H,23,24)(H,25,26).
What are the key properties of 2-[3-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-(4-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-(4-phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).