3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid

C14H12O6 — CID 66592576

IUPAC3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(OC)c2oc(C=CC(=O)O)cc12
InChIInChI=1S/C14H12O6/c1-18-11-5-4-9(14(17)19-2)10-7-8(20-13(10)11)3-6-12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyDHWRZDFGCCSMOD-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.33
Rot. Bonds4

About 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid

3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid (PubChem CID 66592576) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid
PubChem CID66592576
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(OC)c2oc(C=CC(=O)O)cc12
InChIInChI=1S/C14H12O6/c1-18-11-5-4-9(14(17)19-2)10-7-8(20-13(10)11)3-6-12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyDHWRZDFGCCSMOD-UHFFFAOYSA-N
XLogP2.33
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 2-[hydroxy(phenyl)methyl]-7-methoxy-1-benzofuran-4-carboxylate
CID 90942323
methyl 7-formyl-4-methoxydibenzofuran-1-carboxylate
CID 132822055
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631
(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 155202302

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid (CID 66592576) is 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid is COC(=O)c1ccc(OC)c2oc(C=CC(=O)O)cc12.
What is the InChIKey of 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is DHWRZDFGCCSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-18-11-5-4-9(14(17)19-2)10-7-8(20-13(10)11)3-6-12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid?
3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 276.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-4-methoxycarbonyl-1-benzofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 66592576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).