4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide

C27H29ClN2O4 — CID 58272184

IUPAC4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
SMILESCCOCCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1C
InChIInChI=1S/C27H29ClN2O4/c1-3-33-11-10-30-27(32)22-16-23-25(12-17(22)2)29-9-8-26(23)34-21-7-6-19(24(28)15-21)14-20(31)13-18-4-5-18/h6-9,12,15-16,18H,3-5,10-11,13-14H2,1-2H3,(H,30,32)
InChIKeyOKFPICQSJGLTTD-UHFFFAOYSA-N
MW480.99 g/mol
LogP5.67
Rot. Bonds11

About 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide (PubChem CID 58272184) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
PubChem CID58272184
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
SMILESCCOCCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1C
InChIInChI=1S/C27H29ClN2O4/c1-3-33-11-10-30-27(32)22-16-23-25(12-17(22)2)29-9-8-26(23)34-21-7-6-19(24(28)15-21)14-20(31)13-18-4-5-18/h6-9,12,15-16,18H,3-5,10-11,13-14H2,1-2H3,(H,30,32)
InChIKeyOKFPICQSJGLTTD-UHFFFAOYSA-N
XLogP5.67
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide (CID 58272184) is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide is CCOCCNC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1C.
What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide?
The InChIKey is OKFPICQSJGLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-3-33-11-10-30-27(32)22-16-23-25(12-17(22)2)29-9-8-26(23)34-21-7-6-19(24(28)15-21)14-20(31)13-18-4-5-18/h6-9,12,15-16,18H,3-5,10-11,13-14H2,1-2H3,(H,30,32).
What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide?
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide has a molecular weight of 480.99 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide is sourced from PubChem (CID 58272184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).