[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C21H19NO7 — CID 1188775

IUPAC[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H19NO7/c1-25-16-8-6-14(11-19(16)27-3)21(24)29-17-7-5-13(10-18(17)26-2)9-15(12-22)20(23)28-4/h5-11H,1-4H3/b15-9+
InChIKeyGTSUGAPTLCAKBA-OQLLNIDSSA-N
MW397.38 g/mol
LogP3.01
Rot. Bonds7

About [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 1188775) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID1188775
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H19NO7/c1-25-16-8-6-14(11-19(16)27-3)21(24)29-17-7-5-13(10-18(17)26-2)9-15(12-22)20(23)28-4/h5-11H,1-4H3/b15-9+
InChIKeyGTSUGAPTLCAKBA-OQLLNIDSSA-N
XLogP3.01
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.01
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

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 1188775) is [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is GTSUGAPTLCAKBA-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H19NO7/c1-25-16-8-6-14(11-19(16)27-3)21(24)29-17-7-5-13(10-18(17)26-2)9-15(12-22)20(23)28-4/h5-11H,1-4H3/b15-9+.
What are the key properties of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 397.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 1188775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).