2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid

C25H21NO3 — CID 142690906

IUPAC2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccc3c2CCC3)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H21NO3/c27-24(26-23-10-2-1-7-22(23)25(28)29)16-13-17-11-14-19(15-12-17)21-9-4-6-18-5-3-8-20(18)21/h1-2,4,6-7,9-16H,3,5,8H2,(H,26,27)(H,28,29)/b16-13+
InChIKeyZIRHCZJSVISYEF-DTQAZKPQSA-N
MW383.45 g/mol
LogP5.19
Rot. Bonds5

About 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 142690906) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID142690906
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccc3c2CCC3)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H21NO3/c27-24(26-23-10-2-1-7-22(23)25(28)29)16-13-17-11-14-19(15-12-17)21-9-4-6-18-5-3-8-20(18)21/h1-2,4,6-7,9-16H,3,5,8H2,(H,26,27)(H,28,29)/b16-13+
InChIKeyZIRHCZJSVISYEF-DTQAZKPQSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 142690906) is 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(-c2cccc3c2CCC3)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZIRHCZJSVISYEF-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21NO3/c27-24(26-23-10-2-1-7-22(23)25(28)29)16-13-17-11-14-19(15-12-17)21-9-4-6-18-5-3-8-20(18)21/h1-2,4,6-7,9-16H,3,5,8H2,(H,26,27)(H,28,29)/b16-13+.
What are the key properties of 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 142690906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).