(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C27H23Cl2N3O4 — CID 126262836

IUPAC(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C27H23Cl2N3O4/c1-16-7-8-17(2)23(9-16)32-25(33)15-36-26-22(29)11-18(12-24(26)35-3)10-19(14-30)27(34)31-21-6-4-5-20(28)13-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-10-
InChIKeyQAELAKKHIGQDRI-GRSHGNNSSA-N
MW524.40 g/mol
LogP6.18
Rot. Bonds8

About (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126262836) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126262836
Molecular FormulaC27H23Cl2N3O4
Molecular Weight524.40 g/mol
Exact Mass523.11
IUPAC Name(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C27H23Cl2N3O4/c1-16-7-8-17(2)23(9-16)32-25(33)15-36-26-22(29)11-18(12-24(26)35-3)10-19(14-30)27(34)31-21-6-4-5-20(28)13-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-10-
InChIKeyQAELAKKHIGQDRI-GRSHGNNSSA-N
XLogP6.18
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 56.18
H-Bond Donors ≤ 52
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

(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126272299
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126255685
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126262836) is (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is QAELAKKHIGQDRI-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-16-7-8-17(2)23(9-16)32-25(33)15-36-26-22(29)11-18(12-24(26)35-3)10-19(14-30)27(34)31-21-6-4-5-20(28)13-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-10-.
What are the key properties of (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 524.40 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126262836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).