methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate

C20H20O6 — CID 11152473

IUPACmethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)/C=C/c1ccc(O)c(Oc2ccc(CCC(=O)OC)cc2)c1
InChIInChI=1S/C20H20O6/c1-24-19(22)11-6-14-3-8-16(9-4-14)26-18-13-15(5-10-17(18)21)7-12-20(23)25-2/h3-5,7-10,12-13,21H,6,11H2,1-2H3/b12-7+
InChIKeySVHVUJXOBGSWIX-KPKJPENVSA-N
MW356.37 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate

methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate (PubChem CID 11152473) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
PubChem CID11152473
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)/C=C/c1ccc(O)c(Oc2ccc(CCC(=O)OC)cc2)c1
InChIInChI=1S/C20H20O6/c1-24-19(22)11-6-14-3-8-16(9-4-14)26-18-13-15(5-10-17(18)21)7-12-20(23)25-2/h3-5,7-10,12-13,21H,6,11H2,1-2H3/b12-7+
InChIKeySVHVUJXOBGSWIX-KPKJPENVSA-N
XLogP3.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
CID 72966722
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
CID 54180163
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
methyl 3-(4-formylphenyl)propanoate
CID 11063253
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate (CID 11152473) is methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate is COC(=O)/C=C/c1ccc(O)c(Oc2ccc(CCC(=O)OC)cc2)c1.
What is the InChIKey of methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The InChIKey is SVHVUJXOBGSWIX-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20O6/c1-24-19(22)11-6-14-3-8-16(9-4-14)26-18-13-15(5-10-17(18)21)7-12-20(23)25-2/h3-5,7-10,12-13,21H,6,11H2,1-2H3/b12-7+.
What are the key properties of methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate has a molecular weight of 356.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 11152473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).