[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone

C24H22Cl2N2O3 — CID 12044873

IUPAC[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C24H22Cl2N2O3/c1-30-22-10-3-15(13-23(22)31-2)24(29)28-12-11-20(19-9-6-17(26)14-21(19)28)27-18-7-4-16(25)5-8-18/h3-10,13-14,20,27H,11-12H2,1-2H3
InChIKeyYELZSYQKVOBWJQ-UHFFFAOYSA-N
MW457.36 g/mol
LogP6.21
Rot. Bonds5

About [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone

[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 12044873) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID12044873
Molecular FormulaC24H22Cl2N2O3
Molecular Weight457.36 g/mol
Exact Mass456.10
IUPAC Name[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C24H22Cl2N2O3/c1-30-22-10-3-15(13-23(22)31-2)24(29)28-12-11-20(19-9-6-17(26)14-21(19)28)27-18-7-4-16(25)5-8-18/h3-10,13-14,20,27H,11-12H2,1-2H3
InChIKeyYELZSYQKVOBWJQ-UHFFFAOYSA-N
XLogP6.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11157065
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
CID 11260802
N-{[1-(3-cyanophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11444061
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1149496
1,2-bis(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3(2H)-one
CID 3333234
(3-Methoxy-phenyl)-((2R,4S)-2-methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-methanone
CID 1102972
4-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-(2-methylpropyl)-1,2-dihydroisoquinolin-1-one
CID 5322756
4-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one
CID 9551517
N-[2-chloro-5-(3-dimethylaminobenzamido)phenyl]-3,4-dimethoxybenzamide
CID 9846740
2-chloro-N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]benzamide
CID 134278669
1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydroquinoline
CID 694543
Benzamide, 3,4-dimethoxy-N-(1,2,3,4-tetrahydro-2-methylisoquinolin-5-yl)-
CID 216587

Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 12044873) is [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC.
What is the InChIKey of [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is YELZSYQKVOBWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c1-30-22-10-3-15(13-23(22)31-2)24(29)28-12-11-20(19-9-6-17(26)14-21(19)28)27-18-7-4-16(25)5-8-18/h3-10,13-14,20,27H,11-12H2,1-2H3.
What are the key properties of [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 457.36 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 12044873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).