(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid

C15H12O5 — CID 17274123

IUPAC(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C15H12O5/c1-19-15(18)11-4-2-3-10(9-11)13-7-5-12(20-13)6-8-14(16)17/h2-9H,1H3,(H,16,17)/b8-6+
InChIKeyAYYACLGXKQJEJF-SOFGYWHQSA-N
MW272.26 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 17274123) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
PubChem CID17274123
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C15H12O5/c1-19-15(18)11-4-2-3-10(9-11)13-7-5-12(20-13)6-8-14(16)17/h2-9H,1H3,(H,16,17)/b8-6+
InChIKeyAYYACLGXKQJEJF-SOFGYWHQSA-N
XLogP2.83
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
methyl 3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoate
CID 69037771
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid (CID 17274123) is (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid is COC(=O)c1cccc(-c2ccc(/C=C/C(=O)O)o2)c1.
What is the InChIKey of (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is AYYACLGXKQJEJF-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H12O5/c1-19-15(18)11-4-2-3-10(9-11)13-7-5-12(20-13)6-8-14(16)17/h2-9H,1H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 17274123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).