2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile

C24H23ClN2O3 — CID 142742563

IUPAC2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
SMILESCOc1cc(N(C)C)cc(OC)c1C=CC=CC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O3/c1-27(2)20-14-22(29-3)21(23(15-20)30-4)9-7-5-6-8-18(16-26)24(28)17-10-12-19(25)13-11-17/h5-15H,1-4H3
InChIKeyLLIDRJNKWZPABU-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.33
Rot. Bonds8

About 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile

2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile (PubChem CID 142742563) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
PubChem CID142742563
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
SMILESCOc1cc(N(C)C)cc(OC)c1C=CC=CC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O3/c1-27(2)20-14-22(29-3)21(23(15-20)30-4)9-7-5-6-8-18(16-26)24(28)17-10-12-19(25)13-11-17/h5-15H,1-4H3
InChIKeyLLIDRJNKWZPABU-UHFFFAOYSA-N
XLogP5.33
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737135
(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737143
benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737144
(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737142
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile (CID 142742563) is 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile is COc1cc(N(C)C)cc(OC)c1C=CC=CC=C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile?
The InChIKey is LLIDRJNKWZPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-27(2)20-14-22(29-3)21(23(15-20)30-4)9-7-5-6-8-18(16-26)24(28)17-10-12-19(25)13-11-17/h5-15H,1-4H3.
What are the key properties of 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile?
2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile has a molecular weight of 422.91 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile is sourced from PubChem (CID 142742563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).