4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid

C19H19NO7 — CID 4892827

IUPAC4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
SMILESCCOC(=O)CCc1ccc(C=CC(=O)Nc2ccc(C(=O)O)c(O)c2)o1
InChIInChI=1S/C19H19NO7/c1-2-26-18(23)10-7-14-5-4-13(27-14)6-9-17(22)20-12-3-8-15(19(24)25)16(21)11-12/h3-6,8-9,11,21H,2,7,10H2,1H3,(H,20,22)(H,24,25)
InChIKeyDAXPVTGUCBIHRY-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.83
Rot. Bonds8

About 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid

4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid (PubChem CID 4892827) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
PubChem CID4892827
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
SMILESCCOC(=O)CCc1ccc(C=CC(=O)Nc2ccc(C(=O)O)c(O)c2)o1
InChIInChI=1S/C19H19NO7/c1-2-26-18(23)10-7-14-5-4-13(27-14)6-9-17(22)20-12-3-8-15(19(24)25)16(21)11-12/h3-6,8-9,11,21H,2,7,10H2,1H3,(H,20,22)(H,24,25)
InChIKeyDAXPVTGUCBIHRY-UHFFFAOYSA-N
XLogP2.83
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-hydroxybenzoic acid
CID 28678237
methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9070855
2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686416
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
2-hydroxy-4-(undec-2-enoylamino)benzoic acid
CID 75231522
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9074458
ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
CID 91944148
2-methoxyethyl N-[3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]phenyl]carbamate
CID 76870592
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
(E)-N-(3-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 837187

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid (CID 4892827) is 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid is CCOC(=O)CCc1ccc(C=CC(=O)Nc2ccc(C(=O)O)c(O)c2)o1.
What is the InChIKey of 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid?
The InChIKey is DAXPVTGUCBIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-2-26-18(23)10-7-14-5-4-13(27-14)6-9-17(22)20-12-3-8-15(19(24)25)16(21)11-12/h3-6,8-9,11,21H,2,7,10H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid?
4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid has a molecular weight of 373.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4892827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).