methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate

C29H25NO7 — CID 1180283

IUPACmethyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C29H25NO7/c1-33-26-16-20(9-12-24(26)36-19-21-7-5-4-6-8-21)11-14-28(31)37-25-13-10-22(17-27(25)34-2)15-23(18-30)29(32)35-3/h4-17H,19H2,1-3H3
InChIKeyLSEIHLPIOWFQJJ-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.98
Rot. Bonds10

About methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate

methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate (PubChem CID 1180283) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
PubChem CID1180283
Molecular FormulaC29H25NO7
Molecular Weight499.52 g/mol
Exact Mass499.16
IUPAC Namemethyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C29H25NO7/c1-33-26-16-20(9-12-24(26)36-19-21-7-5-4-6-8-21)11-14-28(31)37-25-13-10-22(17-27(25)34-2)15-23(18-30)29(32)35-3/h4-17H,19H2,1-3H3
InChIKeyLSEIHLPIOWFQJJ-UHFFFAOYSA-N
XLogP4.98
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19212219
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate (CID 1180283) is methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1.
What is the InChIKey of methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate?
The InChIKey is LSEIHLPIOWFQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO7/c1-33-26-16-20(9-12-24(26)36-19-21-7-5-4-6-8-21)11-14-28(31)37-25-13-10-22(17-27(25)34-2)15-23(18-30)29(32)35-3/h4-17H,19H2,1-3H3.
What are the key properties of methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate?
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate has a molecular weight of 499.52 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 1180283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).