methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate

C31H34O4 — CID 71626259

IUPACmethyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C(/C=C/c2ccccc2)C(C)c2ccccc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C31H34O4/c1-21(2)16-18-26-28(34-4)20-27(29(30(26)32)31(33)35-5)25(19-17-23-12-8-6-9-13-23)22(3)24-14-10-7-11-15-24/h6-17,19-20,22,25,32H,18H2,1-5H3/b19-17+
InChIKeyIVRRZMQJAGQZPA-HTXNQAPBSA-N
MW470.61 g/mol
LogP7.30
Rot. Bonds9

About methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate

methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate (PubChem CID 71626259) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
PubChem CID71626259
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Namemethyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C(/C=C/c2ccccc2)C(C)c2ccccc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C31H34O4/c1-21(2)16-18-26-28(34-4)20-27(29(30(26)32)31(33)35-5)25(19-17-23-12-8-6-9-13-23)22(3)24-14-10-7-11-15-24/h6-17,19-20,22,25,32H,18H2,1-5H3/b19-17+
InChIKeyIVRRZMQJAGQZPA-HTXNQAPBSA-N
XLogP7.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
CID 123638815
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 156779976
methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207640
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate (CID 71626259) is methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate is COC(=O)c1c(C(/C=C/c2ccccc2)C(C)c2ccccc2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is IVRRZMQJAGQZPA-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H34O4/c1-21(2)16-18-26-28(34-4)20-27(29(30(26)32)31(33)35-5)25(19-17-23-12-8-6-9-13-23)22(3)24-14-10-7-11-15-24/h6-17,19-20,22,25,32H,18H2,1-5H3/b19-17+.
What are the key properties of methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 470.61 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 71626259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).