N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide

C25H21ClN2O3 — CID 2897031

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C25H21ClN2O3/c1-15-8-10-16(11-9-15)22(28-25(30)17-5-3-6-18(13-17)31-2)20-14-21(26)19-7-4-12-27-23(19)24(20)29/h3-14,22,29H,1-2H3,(H,28,30)
InChIKeyDYRXAXDGAQMJDP-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.43
Rot. Bonds5

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide (PubChem CID 2897031) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide
PubChem CID2897031
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C25H21ClN2O3/c1-15-8-10-16(11-9-15)22(28-25(30)17-5-3-6-18(13-17)31-2)20-14-21(26)19-7-4-12-27-23(19)24(20)29/h3-14,22,29H,1-2H3,(H,28,30)
InChIKeyDYRXAXDGAQMJDP-UHFFFAOYSA-N
XLogP5.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide (CID 2897031) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)c1.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide?
The InChIKey is DYRXAXDGAQMJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-15-8-10-16(11-9-15)22(28-25(30)17-5-3-6-18(13-17)31-2)20-14-21(26)19-7-4-12-27-23(19)24(20)29/h3-14,22,29H,1-2H3,(H,28,30).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide has a molecular weight of 432.91 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 2897031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).