methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C29H23NO10 — CID 70691796

IUPACmethyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3ccc(OC)cc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C29H23NO10/c1-33-18-7-5-15(6-8-18)24(31)17(12-30)9-16-10-20(34-2)25-27(39-13-37-25)22(16)23-19(29(32)36-4)11-21(35-3)26-28(23)40-14-38-26/h5-11H,13-14H2,1-4H3/b17-9+
InChIKeyVGTLUAPXRLSLCE-RQZCQDPDSA-N
MW545.50 g/mol
LogP4.41
Rot. Bonds8

About methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 70691796) has the molecular formula C29H23NO10 and a molecular weight of 545.50 g/mol. Its IUPAC name is methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID70691796
Molecular FormulaC29H23NO10
Molecular Weight545.50 g/mol
Exact Mass545.13
IUPAC Namemethyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3ccc(OC)cc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C29H23NO10/c1-33-18-7-5-15(6-8-18)24(31)17(12-30)9-16-10-20(34-2)25-27(39-13-37-25)22(16)23-19(29(32)36-4)11-21(35-3)26-28(23)40-14-38-26/h5-11H,13-14H2,1-4H3/b17-9+
InChIKeyVGTLUAPXRLSLCE-RQZCQDPDSA-N
XLogP4.41
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
methyl 7-methoxy-4-[7-methoxy-5-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
CID 175675443
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
methyl 7-methoxy-4-[7-methoxy-5-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
CID 25033205
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 70691796) is methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3ccc(OC)cc3)cc(OC)c3c1OCO3)OCO2.
What is the InChIKey of methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is VGTLUAPXRLSLCE-RQZCQDPDSA-N. The full InChI is InChI=1S/C29H23NO10/c1-33-18-7-5-15(6-8-18)24(31)17(12-30)9-16-10-20(34-2)25-27(39-13-37-25)22(16)23-19(29(32)36-4)11-21(35-3)26-28(23)40-14-38-26/h5-11H,13-14H2,1-4H3/b17-9+.
What are the key properties of methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 545.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 70691796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).