5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate

C21H15O5- — CID 9034573

IUPAC5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(-c3ccc(C(=O)[O-])o3)cc2)c1
InChIInChI=1S/C21H16O5/c1-25-17-4-2-3-14(13-17)5-10-18(22)15-6-8-16(9-7-15)19-11-12-20(26-19)21(23)24/h2-13H,1H3,(H,23,24)/p-1/b10-5+
InChIKeyLOODWICBJVEPAU-BJMVGYQFSA-M
MW347.35 g/mol
LogP3.21
Rot. Bonds6

About 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate

5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate (PubChem CID 9034573) has the molecular formula C21H15O5- and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate
PubChem CID9034573
Molecular FormulaC21H15O5-
Molecular Weight347.35 g/mol
Exact Mass347.09
IUPAC Name5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(-c3ccc(C(=O)[O-])o3)cc2)c1
InChIInChI=1S/C21H16O5/c1-25-17-4-2-3-14(13-17)5-10-18(22)15-6-8-16(9-7-15)19-11-12-20(26-19)21(23)24/h2-13H,1H3,(H,23,24)/p-1/b10-5+
InChIKeyLOODWICBJVEPAU-BJMVGYQFSA-M
XLogP3.21
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
5-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]furan-2-carboxylic acid
CID 34046595
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
5-[3-(3-methoxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
CID 154760186

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate?
The IUPAC name of 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate (CID 9034573) is 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate.
What is the SMILES notation for 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate?
The canonical SMILES for 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate is COc1cccc(/C=C/C(=O)c2ccc(-c3ccc(C(=O)[O-])o3)cc2)c1.
What is the InChIKey of 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate?
The InChIKey is LOODWICBJVEPAU-BJMVGYQFSA-M. The full InChI is InChI=1S/C21H16O5/c1-25-17-4-2-3-14(13-17)5-10-18(22)15-6-8-16(9-7-15)19-11-12-20(26-19)21(23)24/h2-13H,1H3,(H,23,24)/p-1/b10-5+.
What are the key properties of 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate?
5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate is sourced from PubChem (CID 9034573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).