N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol

C30H31ClN2O4 — CID 160780582

IUPACN-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol
SMILESCCO.COc1ccc(C=CC(=O)Nc2cnc3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C28H25ClN2O3.C2H6O/c1-17-13-18(2)28-21(14-17)27(20-7-5-6-8-22(20)29)23(16-30-28)31-26(32)12-10-19-9-11-24(33-3)25(15-19)34-4;1-2-3/h5-16H,1-4H3,(H,31,32);3H,2H2,1H3
InChIKeySANFMVKDDLSYMA-UHFFFAOYSA-N
MW519.04 g/mol
LogP6.84
Rot. Bonds6

About N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol

N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol (PubChem CID 160780582) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol
PubChem CID160780582
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC NameN-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol
SMILESCCO.COc1ccc(C=CC(=O)Nc2cnc3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C28H25ClN2O3.C2H6O/c1-17-13-18(2)28-21(14-17)27(20-7-5-6-8-22(20)29)23(16-30-28)31-26(32)12-10-19-9-11-24(33-3)25(15-19)34-4;1-2-3/h5-16H,1-4H3,(H,31,32);3H,2H2,1H3
InChIKeySANFMVKDDLSYMA-UHFFFAOYSA-N
XLogP6.84
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 22403889
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731582
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731583
N-(2-chloro-4,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 4611479
N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,3-dihydroxyphenyl)propanamide
CID 22403855
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19226879
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea
CID 15035161
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol?
The IUPAC name of N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol (CID 160780582) is N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol.
What is the SMILES notation for N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol?
The canonical SMILES for N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol is CCO.COc1ccc(C=CC(=O)Nc2cnc3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OC.
What is the InChIKey of N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol?
The InChIKey is SANFMVKDDLSYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3.C2H6O/c1-17-13-18(2)28-21(14-17)27(20-7-5-6-8-22(20)29)23(16-30-28)31-26(32)12-10-19-9-11-24(33-3)25(15-19)34-4;1-2-3/h5-16H,1-4H3,(H,31,32);3H,2H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol?
N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol has a molecular weight of 519.04 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol is sourced from PubChem (CID 160780582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).