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

C15H13NO5 — CID 107208592

IUPAC4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2ccco2)ccc1C(=O)O
InChIInChI=1S/C15H13NO5/c1-20-13-9-10(4-6-12(13)15(18)19)16-14(17)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyLVDAEQSODQDVPR-FNORWQNLSA-N
MW287.27 g/mol
LogP2.64
Rot. Bonds5

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

4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid (PubChem CID 107208592) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
PubChem CID107208592
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2ccco2)ccc1C(=O)O
InChIInChI=1S/C15H13NO5/c1-20-13-9-10(4-6-12(13)15(18)19)16-14(17)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyLVDAEQSODQDVPR-FNORWQNLSA-N
XLogP2.64
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
(E)-3-(furan-2-yl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 17101941
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
(E)-N-(3,4-dipropoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 6214482
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
N-(2,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2921877
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid (CID 107208592) is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)/C=C/c2ccco2)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid?
The InChIKey is LVDAEQSODQDVPR-FNORWQNLSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-13-9-10(4-6-12(13)15(18)19)16-14(17)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,16,17)(H,18,19)/b7-5+.
What are the key properties of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid?
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 107208592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).