4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide

C29H27ClN2O4 — CID 58272308

IUPAC4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C29H27ClN2O4/c1-3-7-21(33)14-20-10-11-22(15-25(20)30)36-27-12-13-32-26-17-28(24(16-23(26)27)29(34)31-2)35-18-19-8-5-4-6-9-19/h4-6,8-13,15-17H,3,7,14,18H2,1-2H3,(H,31,34)
InChIKeyACHFRECISPCXCL-UHFFFAOYSA-N
MW503.00 g/mol
LogP6.53
Rot. Bonds10

About 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide

4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (PubChem CID 58272308) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
PubChem CID58272308
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Name4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C29H27ClN2O4/c1-3-7-21(33)14-20-10-11-22(15-25(20)30)36-27-12-13-32-26-17-28(24(16-23(26)27)29(34)31-2)35-18-19-8-5-4-6-9-19/h4-6,8-13,15-17H,3,7,14,18H2,1-2H3,(H,31,34)
InChIKeyACHFRECISPCXCL-UHFFFAOYSA-N
XLogP6.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (CID 58272308) is 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is CCCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The InChIKey is ACHFRECISPCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-3-7-21(33)14-20-10-11-22(15-25(20)30)36-27-12-13-32-26-17-28(24(16-23(26)27)29(34)31-2)35-18-19-8-5-4-6-9-19/h4-6,8-13,15-17H,3,7,14,18H2,1-2H3,(H,31,34).
What are the key properties of 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-oxopentyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is sourced from PubChem (CID 58272308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).