4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide

C30H25Cl2N3O5 — CID 175637216

IUPAC4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide
SMILESCc1cccc(Cl)c1C(N)=C(COc1ccc2c(c1)CCC(=O)N2c1ccc(C(=O)N=O)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C30H25Cl2N3O5/c1-16-3-2-4-22(31)27(16)28(33)21(29(37)17-5-6-17)15-40-20-9-11-24-18(13-20)8-12-26(36)35(24)25-10-7-19(14-23(25)32)30(38)34-39/h2-4,7,9-11,13-14,17H,5-6,8,12,15,33H2,1H3
InChIKeyKMEMYKRDZMNNOU-UHFFFAOYSA-N
MW578.45 g/mol
LogP6.55
Rot. Bonds8

About 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide

4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide (PubChem CID 175637216) has the molecular formula C30H25Cl2N3O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide.

Molecular Properties

Compound Name4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide
PubChem CID175637216
Molecular FormulaC30H25Cl2N3O5
Molecular Weight578.45 g/mol
Exact Mass577.12
IUPAC Name4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide
SMILESCc1cccc(Cl)c1C(N)=C(COc1ccc2c(c1)CCC(=O)N2c1ccc(C(=O)N=O)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C30H25Cl2N3O5/c1-16-3-2-4-22(31)27(16)28(33)21(29(37)17-5-6-17)15-40-20-9-11-24-18(13-20)8-12-26(36)35(24)25-10-7-19(14-23(25)32)30(38)34-39/h2-4,7,9-11,13-14,17H,5-6,8,12,15,33H2,1H3
InChIKeyKMEMYKRDZMNNOU-UHFFFAOYSA-N
XLogP6.55
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide?
The IUPAC name of 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide (CID 175637216) is 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide.
What is the SMILES notation for 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide?
The canonical SMILES for 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide is Cc1cccc(Cl)c1C(N)=C(COc1ccc2c(c1)CCC(=O)N2c1ccc(C(=O)N=O)cc1Cl)C(=O)C1CC1.
What is the InChIKey of 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide?
The InChIKey is KMEMYKRDZMNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5/c1-16-3-2-4-22(31)27(16)28(33)21(29(37)17-5-6-17)15-40-20-9-11-24-18(13-20)8-12-26(36)35(24)25-10-7-19(14-23(25)32)30(38)34-39/h2-4,7,9-11,13-14,17H,5-6,8,12,15,33H2,1H3.
What are the key properties of 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide?
4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide has a molecular weight of 578.45 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide is sourced from PubChem (CID 175637216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).