(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide

C21H16ClN3O3 — CID 34903705

IUPAC(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H16ClN3O3/c1-12-7-18(19(28-2)10-16(12)22)25-21(27)15(11-23)9-14-8-13-5-3-4-6-17(13)24-20(14)26/h3-10H,1-2H3,(H,24,26)(H,25,27)/b15-9+
InChIKeyBKQYZKCRELQOJY-OQLLNIDSSA-N
MW393.83 g/mol
LogP4.04
Rot. Bonds4

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide (PubChem CID 34903705) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
PubChem CID34903705
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H16ClN3O3/c1-12-7-18(19(28-2)10-16(12)22)25-21(27)15(11-23)9-14-8-13-5-3-4-6-17(13)24-20(14)26/h3-10H,1-2H3,(H,24,26)(H,25,27)/b15-9+
InChIKeyBKQYZKCRELQOJY-OQLLNIDSSA-N
XLogP4.04
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 3654174
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-quinoxalin-2-ylprop-2-enamide
CID 9353213
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide (CID 34903705) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O.
What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The InChIKey is BKQYZKCRELQOJY-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-12-7-18(19(28-2)10-16(12)22)25-21(27)15(11-23)9-14-8-13-5-3-4-6-17(13)24-20(14)26/h3-10H,1-2H3,(H,24,26)(H,25,27)/b15-9+.
What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide has a molecular weight of 393.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide is sourced from PubChem (CID 34903705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).