methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate

C18H18O7 — CID 47083650

IUPACmethyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C18H18O7/c1-21-15-9-11(10-16(22-2)17(15)23-3)13(19)7-5-12-6-8-14(25-12)18(20)24-4/h5-10H,1-4H3/b7-5+
InChIKeyFCXNYDWPVTUETB-FNORWQNLSA-N
MW346.34 g/mol
LogP2.99
Rot. Bonds7

About methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate

methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate (PubChem CID 47083650) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
PubChem CID47083650
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Namemethyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C18H18O7/c1-21-15-9-11(10-16(22-2)17(15)23-3)13(19)7-5-12-6-8-14(25-12)18(20)24-4/h5-10H,1-4H3/b7-5+
InChIKeyFCXNYDWPVTUETB-FNORWQNLSA-N
XLogP2.99
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103380
methyl 5-(3-naphthalen-2-yl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 76879033
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 55353370
methyl 5-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]furan-2-carboxylate
CID 51103383
3-(4-ethyl-2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68605130
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate (CID 47083650) is methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate?
The InChIKey is FCXNYDWPVTUETB-FNORWQNLSA-N. The full InChI is InChI=1S/C18H18O7/c1-21-15-9-11(10-16(22-2)17(15)23-3)13(19)7-5-12-6-8-14(25-12)18(20)24-4/h5-10H,1-4H3/b7-5+.
What are the key properties of methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate?
methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 47083650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).