2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid

C14H10INO4 — CID 45345795

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H10INO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyIZUVXYYQXUTJOR-GQCTYLIASA-N
MW383.14 g/mol
LogP3.23
Rot. Bonds4

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid (PubChem CID 45345795) has the molecular formula C14H10INO4 and a molecular weight of 383.14 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid
PubChem CID45345795
Molecular FormulaC14H10INO4
Molecular Weight383.14 g/mol
Exact Mass382.97
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H10INO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyIZUVXYYQXUTJOR-GQCTYLIASA-N
XLogP3.23
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-bromo-5-iodophenyl)-3-(furan-2-yl)prop-2-enamide
CID 113231012
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5-methoxybenzoate
CID 75269063
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 8001465
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
3-(furan-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4799293
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-(3-methylphenyl)benzamide
CID 8874178
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
CID 107208592
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylurea
CID 695806

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid (CID 45345795) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid is O=C(/C=C/c1ccco1)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid?
The InChIKey is IZUVXYYQXUTJOR-GQCTYLIASA-N. The full InChI is InChI=1S/C14H10INO4/c15-9-3-5-12(11(8-9)14(18)19)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 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid has a molecular weight of 383.14 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 45345795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).