methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate

C18H18O6 — CID 51103383

IUPACmethyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)OC)o2)cc1
InChIInChI=1S/C18H18O6/c1-21-11-12-23-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(24-15)18(20)22-2/h3-10H,11-12H2,1-2H3/b9-7+
InChIKeyUCESLZYCSRNAEI-VQHVLOKHSA-N
MW330.34 g/mol
LogP2.99
Rot. Bonds8

About methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate

methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 51103383) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID51103383
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)OC)o2)cc1
InChIInChI=1S/C18H18O6/c1-21-11-12-23-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(24-15)18(20)22-2/h3-10H,11-12H2,1-2H3/b9-7+
InChIKeyUCESLZYCSRNAEI-VQHVLOKHSA-N
XLogP2.99
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
CID 47083650
methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103380
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072
3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52946461
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 58289286
(E)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52943228
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate (CID 51103383) is methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate is COCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)OC)o2)cc1.
What is the InChIKey of methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is UCESLZYCSRNAEI-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18O6/c1-21-11-12-23-14-5-3-13(4-6-14)16(19)9-7-15-8-10-17(24-15)18(20)22-2/h3-10H,11-12H2,1-2H3/b9-7+.
What are the key properties of methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate?
methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 51103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).