(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C23H21ClN2O3 — CID 7788318

IUPAC(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C23H21ClN2O3/c1-6-7-29-22-19(24)11-17(12-20(22)28-5)10-18(13-25)23(27)26-21-15(3)8-14(2)9-16(21)4/h1,8-12H,7H2,2-5H3,(H,26,27)/b18-10+
InChIKeyUVRNIDSIXLTBOO-VCHYOVAHSA-N
MW408.89 g/mol
LogP4.83
Rot. Bonds6

About (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 7788318) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID7788318
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C23H21ClN2O3/c1-6-7-29-22-19(24)11-17(12-20(22)28-5)10-18(13-25)23(27)26-21-15(3)8-14(2)9-16(21)4/h1,8-12H,7H2,2-5H3,(H,26,27)/b18-10+
InChIKeyUVRNIDSIXLTBOO-VCHYOVAHSA-N
XLogP4.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 3985139
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6064826
3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4242081
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713841
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603985

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 7788318) is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is C#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is UVRNIDSIXLTBOO-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-6-7-29-22-19(24)11-17(12-20(22)28-5)10-18(13-25)23(27)26-21-15(3)8-14(2)9-16(21)4/h1,8-12H,7H2,2-5H3,(H,26,27)/b18-10+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 408.89 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 7788318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).