(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

C19H16ClNO4 — CID 8828924

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H16ClNO4/c1-23-15-6-4-13(5-7-15)18(22)14(11-21)8-12-9-16(20)19(25-3)17(10-12)24-2/h4-10H,1-3H3/b14-8+
InChIKeyDMXRNUAOVNSIIH-RIYZIHGNSA-N
MW357.79 g/mol
LogP4.16
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (PubChem CID 8828924) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
PubChem CID8828924
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H16ClNO4/c1-23-15-6-4-13(5-7-15)18(22)14(11-21)8-12-9-16(20)19(25-3)17(10-12)24-2/h4-10H,1-3H3/b14-8+
InChIKeyDMXRNUAOVNSIIH-RIYZIHGNSA-N
XLogP4.16
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 2889364
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (CID 8828924) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/c2cc(Cl)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is DMXRNUAOVNSIIH-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-23-15-6-4-13(5-7-15)18(22)14(11-21)8-12-9-16(20)19(25-3)17(10-12)24-2/h4-10H,1-3H3/b14-8+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 357.79 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 8828924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).