N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide

C31H40N2O4 — CID 23300645

IUPACN-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide
SMILESC=CCOc1c(OCCCCCC)c2ccc(NC(=O)c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C31H40N2O4/c1-4-7-9-14-20-33-27-23-25(32-30(34)24-16-12-11-13-17-24)18-19-26(27)28(37-22-15-10-8-5-2)29(31(33)35)36-21-6-3/h6,11-13,16-19,23H,3-5,7-10,14-15,20-22H2,1-2H3,(H,32,34)
InChIKeyDUNZBEYDDDCHFJ-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.36
Rot. Bonds16

About N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide

N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide (PubChem CID 23300645) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide.

Molecular Properties

Compound NameN-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide
PubChem CID23300645
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC NameN-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide
SMILESC=CCOc1c(OCCCCCC)c2ccc(NC(=O)c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C31H40N2O4/c1-4-7-9-14-20-33-27-23-25(32-30(34)24-16-12-11-13-17-24)18-19-26(27)28(37-22-15-10-8-5-2)29(31(33)35)36-21-6-3/h6,11-13,16-19,23H,3-5,7-10,14-15,20-22H2,1-2H3,(H,32,34)
InChIKeyDUNZBEYDDDCHFJ-UHFFFAOYSA-N
XLogP7.36
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide
CID 23300159
N-(1-butyl-4-hexoxy-3-hydroxy-2-oxoquinolin-7-yl)benzamide
CID 23300520
(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
CID 54713911
[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
CID 23301167
N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 70251869
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
CID 23301038
N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
CID 23301166
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300470
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide?
The IUPAC name of N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide (CID 23300645) is N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide.
What is the SMILES notation for N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide?
The canonical SMILES for N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide is C=CCOc1c(OCCCCCC)c2ccc(NC(=O)c3ccccc3)cc2n(CCCCCC)c1=O.
What is the InChIKey of N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide?
The InChIKey is DUNZBEYDDDCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-4-7-9-14-20-33-27-23-25(32-30(34)24-16-12-11-13-17-24)18-19-26(27)28(37-22-15-10-8-5-2)29(31(33)35)36-21-6-3/h6,11-13,16-19,23H,3-5,7-10,14-15,20-22H2,1-2H3,(H,32,34).
What are the key properties of N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide?
N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide has a molecular weight of 504.67 g/mol, XLogP of 7.36, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide is sourced from PubChem (CID 23300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).