methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

C19H22N2O4 — CID 142737135

IUPACmethyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOC(=O)C(C#N)=CC=CC=Cc1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C19H22N2O4/c1-21(2)15-11-17(23-3)16(18(12-15)24-4)10-8-6-7-9-14(13-20)19(22)25-5/h6-12H,1-5H3
InChIKeyGLBAIJFJWSKXLO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (PubChem CID 142737135) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
PubChem CID142737135
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOC(=O)C(C#N)=CC=CC=Cc1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C19H22N2O4/c1-21(2)15-11-17(23-3)16(18(12-15)24-4)10-8-6-7-9-14(13-20)19(22)25-5/h6-12H,1-5H3
InChIKeyGLBAIJFJWSKXLO-UHFFFAOYSA-N
XLogP2.96
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
CID 142742563
benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737144
(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737143
(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737142
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
CID 143111877
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
dimethyl 2,8-dicyanonona-2,4,6-trienedioate
CID 71399502
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The IUPAC name of methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (CID 142737135) is methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.
What is the SMILES notation for methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The canonical SMILES for methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is COC(=O)C(C#N)=CC=CC=Cc1c(OC)cc(N(C)C)cc1OC.
What is the InChIKey of methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The InChIKey is GLBAIJFJWSKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-21(2)15-11-17(23-3)16(18(12-15)24-4)10-8-6-7-9-14(13-20)19(22)25-5/h6-12H,1-5H3.
What are the key properties of methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate has a molecular weight of 342.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 142737135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).