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

C28H25ClN2O4 — CID 58272523

IUPAC4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C28H25ClN2O4/c1-3-20(32)13-19-9-10-21(14-24(19)29)35-26-11-12-31-25-16-27(23(15-22(25)26)28(33)30-2)34-17-18-7-5-4-6-8-18/h4-12,14-16H,3,13,17H2,1-2H3,(H,30,33)
InChIKeySBGAIIVEXAFVTN-UHFFFAOYSA-N
MW488.97 g/mol
LogP6.14
Rot. Bonds9

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

4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (PubChem CID 58272523) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
PubChem CID58272523
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C28H25ClN2O4/c1-3-20(32)13-19-9-10-21(14-24(19)29)35-26-11-12-31-25-16-27(23(15-22(25)26)28(33)30-2)34-17-18-7-5-4-6-8-18/h4-12,14-16H,3,13,17H2,1-2H3,(H,30,33)
InChIKeySBGAIIVEXAFVTN-UHFFFAOYSA-N
XLogP6.14
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 56.14
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-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide (CID 58272523) is 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is CCC(=O)Cc1ccc(Oc2ccnc3cc(OCc4ccccc4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
The InChIKey is SBGAIIVEXAFVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-3-20(32)13-19-9-10-21(14-24(19)29)35-26-11-12-31-25-16-27(23(15-22(25)26)28(33)30-2)34-17-18-7-5-4-6-8-18/h4-12,14-16H,3,13,17H2,1-2H3,(H,30,33).
What are the key properties of 4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide?
4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide has a molecular weight of 488.97 g/mol, XLogP of 6.14, 9 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-oxobutyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide is sourced from PubChem (CID 58272523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).