4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

C14H10ClNO4 — CID 763463

IUPAC4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H10ClNO4/c15-9-3-5-11(14(18)19)12(8-9)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyNEJHSZBHFANDPO-GQCTYLIASA-N
MW291.69 g/mol
LogP3.28
Rot. Bonds4

About 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 763463) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID763463
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H10ClNO4/c15-9-3-5-11(14(18)19)12(8-9)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyNEJHSZBHFANDPO-GQCTYLIASA-N
XLogP3.28
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (CID 763463) is 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccco1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NEJHSZBHFANDPO-GQCTYLIASA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-9-3-5-11(14(18)19)12(8-9)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+.
What are the key properties of 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 291.69 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 763463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).