(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide

C27H21N3O3 — CID 2404333

IUPAC(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc3ncccc23)ccc1OCc1ccccc1
InChIInChI=1S/C27H21N3O3/c1-32-26-16-20(12-13-25(26)33-18-19-7-3-2-4-8-19)15-21(17-28)27(31)30-24-11-5-10-23-22(24)9-6-14-29-23/h2-16H,18H2,1H3,(H,30,31)/b21-15-
InChIKeyXUOSJOGWQJKBPD-QNGOZBTKSA-N
MW435.48 g/mol
LogP5.37
Rot. Bonds7

About (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide (PubChem CID 2404333) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
PubChem CID2404333
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc3ncccc23)ccc1OCc1ccccc1
InChIInChI=1S/C27H21N3O3/c1-32-26-16-20(12-13-25(26)33-18-19-7-3-2-4-8-19)15-21(17-28)27(31)30-24-11-5-10-23-22(24)9-6-14-29-23/h2-16H,18H2,1H3,(H,30,31)/b21-15-
InChIKeyXUOSJOGWQJKBPD-QNGOZBTKSA-N
XLogP5.37
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
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

2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-2-cyano-3-(4-hydroxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 52901425
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide (CID 2404333) is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc3ncccc23)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide?
The InChIKey is XUOSJOGWQJKBPD-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-32-26-16-20(12-13-25(26)33-18-19-7-3-2-4-8-19)15-21(17-28)27(31)30-24-11-5-10-23-22(24)9-6-14-29-23/h2-16H,18H2,1H3,(H,30,31)/b21-15-.
What are the key properties of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide?
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide has a molecular weight of 435.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide is sourced from PubChem (CID 2404333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).