[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate

C30H34O4 — CID 91086978

IUPAC[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCOc1cc(C=Cc2ccc(OC(=O)C(C)C3=CCC=C(CC(C)C)C=C3)cc2)cc(OC)c1
InChIInChI=1S/C30H34O4/c1-21(2)17-24-7-6-8-26(14-11-24)22(3)30(31)34-27-15-12-23(13-16-27)9-10-25-18-28(32-4)20-29(19-25)33-5/h7-16,18-22H,6,17H2,1-5H3
InChIKeyDAQPCHBWTXYICT-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.27
Rot. Bonds9

About [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate (PubChem CID 91086978) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate.

Molecular Properties

Compound Name[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate
PubChem CID91086978
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCOc1cc(C=Cc2ccc(OC(=O)C(C)C3=CCC=C(CC(C)C)C=C3)cc2)cc(OC)c1
InChIInChI=1S/C30H34O4/c1-21(2)17-24-7-6-8-26(14-11-24)22(3)30(31)34-27-15-12-23(13-16-27)9-10-25-18-28(32-4)20-29(19-25)33-5/h7-16,18-22H,6,17H2,1-5H3
InChIKeyDAQPCHBWTXYICT-UHFFFAOYSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
CID 160550826
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate
CID 175930852
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate
CID 175392678
[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 123230166
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride
CID 175392677

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate?
The IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate (CID 91086978) is [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate.
What is the SMILES notation for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate?
The canonical SMILES for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate is COc1cc(C=Cc2ccc(OC(=O)C(C)C3=CCC=C(CC(C)C)C=C3)cc2)cc(OC)c1.
What is the InChIKey of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate?
The InChIKey is DAQPCHBWTXYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-21(2)17-24-7-6-8-26(14-11-24)22(3)30(31)34-27-15-12-23(13-16-27)9-10-25-18-28(32-4)20-29(19-25)33-5/h7-16,18-22H,6,17H2,1-5H3.
What are the key properties of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate?
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate has a molecular weight of 458.60 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate is sourced from PubChem (CID 91086978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).