methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate

C16H14O5 — CID 51103380

IUPACmethyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cccc(OC)c2)o1
InChIInChI=1S/C16H14O5/c1-19-13-5-3-4-11(10-13)14(17)8-6-12-7-9-15(21-12)16(18)20-2/h3-10H,1-2H3/b8-6+
InChIKeyCWUWOWQEPFIOIT-SOFGYWHQSA-N
MW286.28 g/mol
LogP2.97
Rot. Bonds5

About methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate

methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 51103380) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID51103380
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cccc(OC)c2)o1
InChIInChI=1S/C16H14O5/c1-19-13-5-3-4-11(10-13)14(17)8-6-12-7-9-15(21-12)16(18)20-2/h3-10H,1-2H3/b8-6+
InChIKeyCWUWOWQEPFIOIT-SOFGYWHQSA-N
XLogP2.97
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.97
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

methyl 5-(3-naphthalen-2-yl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 76879033
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896
methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
CID 47083650
methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103383
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19560604
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-en-1-one
CID 126066588
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate (CID 51103380) is methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C/C(=O)c2cccc(OC)c2)o1.
What is the InChIKey of methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is CWUWOWQEPFIOIT-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-13-5-3-4-11(10-13)14(17)8-6-12-7-9-15(21-12)16(18)20-2/h3-10H,1-2H3/b8-6+.
What are the key properties of methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate?
methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 51103380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).