N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide

C25H20ClN3O4 — CID 22308301

IUPACN-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)c3ccco3)c(Cl)nc2c1
InChIInChI=1S/C25H20ClN3O4/c1-29(22-9-6-12-33-22)25(31)21(28-24(30)16-7-4-3-5-8-16)14-18-13-17-10-11-19(32-2)15-20(17)27-23(18)26/h3-15H,1-2H3,(H,28,30)/b21-14-
InChIKeyXWDIBJMYTPBNPM-STZFKDTASA-N
MW461.91 g/mol
LogP4.92
Rot. Bonds6

About N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22308301) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22308301
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)c3ccco3)c(Cl)nc2c1
InChIInChI=1S/C25H20ClN3O4/c1-29(22-9-6-12-33-22)25(31)21(28-24(30)16-7-4-3-5-8-16)14-18-13-17-10-11-19(32-2)15-20(17)27-23(18)26/h3-15H,1-2H3,(H,28,30)/b21-14-
InChIKeyXWDIBJMYTPBNPM-STZFKDTASA-N
XLogP4.92
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 53400009
N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7640686
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
N-[3-[(2,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599492
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129440983
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide (CID 22308301) is N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)c3ccco3)c(Cl)nc2c1.
What is the InChIKey of N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XWDIBJMYTPBNPM-STZFKDTASA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-29(22-9-6-12-33-22)25(31)21(28-24(30)16-7-4-3-5-8-16)14-18-13-17-10-11-19(32-2)15-20(17)27-23(18)26/h3-15H,1-2H3,(H,28,30)/b21-14-.
What are the key properties of N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 461.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).