7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid

C22H19NO3 — CID 143234410

IUPAC7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccccc2)c1)NC1=CCC=CC=C1C(=O)O
InChIInChI=1S/C22H19NO3/c24-21(23-20-13-6-2-5-12-19(20)22(25)26)15-16-8-7-11-18(14-16)17-9-3-1-4-10-17/h1-5,7-14H,6,15H2,(H,23,24)(H,25,26)
InChIKeyCAJYFPBAVDIENI-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.87
Rot. Bonds5

About 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid

7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 143234410) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID143234410
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccccc2)c1)NC1=CCC=CC=C1C(=O)O
InChIInChI=1S/C22H19NO3/c24-21(23-20-13-6-2-5-12-19(20)22(25)26)15-16-8-7-11-18(14-16)17-9-3-1-4-10-17/h1-5,7-14H,6,15H2,(H,23,24)(H,25,26)
InChIKeyCAJYFPBAVDIENI-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid (CID 143234410) is 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid is O=C(Cc1cccc(-c2ccccc2)c1)NC1=CCC=CC=C1C(=O)O.
What is the InChIKey of 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is CAJYFPBAVDIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21(23-20-13-6-2-5-12-19(20)22(25)26)15-16-8-7-11-18(14-16)17-9-3-1-4-10-17/h1-5,7-14H,6,15H2,(H,23,24)(H,25,26).
What are the key properties of 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid?
7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 143234410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).