ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate

C25H22N2O3 — CID 23851621

IUPACethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccccc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-25(29)19-12-10-18(11-13-19)22(27-20-8-4-3-5-9-20)21-15-14-17-7-6-16-26-23(17)24(21)28/h3-16,22,27-28H,2H2,1H3
InChIKeyNWDLOIBCCPWSMB-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.32
Rot. Bonds6

About ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate

ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate (PubChem CID 23851621) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
PubChem CID23851621
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccccc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-25(29)19-12-10-18(11-13-19)22(27-20-8-4-3-5-9-20)21-15-14-17-7-6-16-26-23(17)24(21)28/h3-16,22,27-28H,2H2,1H3
InChIKeyNWDLOIBCCPWSMB-UHFFFAOYSA-N
XLogP5.32
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate 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

ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
CID 67126854
4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
CID 127041093
7-[(4-ethoxyanilino)-(4-fluorophenyl)methyl]quinolin-8-ol
CID 19232821
2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19233065
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
CID 19232971
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263
4-[anilino-(8-hydroxyquinolin-7-yl)methyl]-N-hydroxybenzeneamine oxide
CID 21139459
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
methyl 2-[[(R)-(8-hydroxyquinolin-7-yl)-phenylmethyl]amino]benzoate
CID 6962939
7-[(S)-(4-ethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1222215
4-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]-N-methylbenzamide
CID 146475050
7-[(S)-(4-ethoxyanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 1185890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate (CID 23851621) is ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate is CCOC(=O)c1ccc(C(Nc2ccccc2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate?
The InChIKey is NWDLOIBCCPWSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-30-25(29)19-12-10-18(11-13-19)22(27-20-8-4-3-5-9-20)21-15-14-17-7-6-16-26-23(17)24(21)28/h3-16,22,27-28H,2H2,1H3.
What are the key properties of ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate?
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate is sourced from PubChem (CID 23851621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).