2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C22H14N2O6 — CID 15991111

IUPAC2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H14N2O6/c23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-11+
InChIKeyKZQWWAGCSLZWEV-RVDMUPIBSA-N
MW402.36 g/mol
LogP3.89
Rot. Bonds6

About 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 15991111) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID15991111
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H14N2O6/c23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-11+
InChIKeyKZQWWAGCSLZWEV-RVDMUPIBSA-N
XLogP3.89
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 15991111) is 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is KZQWWAGCSLZWEV-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H14N2O6/c23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-11+.
What are the key properties of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 402.36 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 15991111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).