3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate

C23H17N2O4- — CID 3413955

IUPAC3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C23H18N2O4/c1-2-29-23(28)19-13-24-20-17-9-4-3-6-14(17)10-11-18(20)21(19)25-16-8-5-7-15(12-16)22(26)27/h3-13H,2H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyVPJWINYCGQZPHK-UHFFFAOYSA-M
MW385.40 g/mol
LogP3.67
Rot. Bonds5

About 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate

3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate (PubChem CID 3413955) has the molecular formula C23H17N2O4- and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Name3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
PubChem CID3413955
Molecular FormulaC23H17N2O4-
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C23H18N2O4/c1-2-29-23(28)19-13-24-20-17-9-4-3-6-14(17)10-11-18(20)21(19)25-16-8-5-7-15(12-16)22(26)27/h3-13H,2H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyVPJWINYCGQZPHK-UHFFFAOYSA-M
XLogP3.67
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3301272
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate?
The IUPAC name of 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate (CID 3413955) is 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate.
What is the SMILES notation for 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate?
The canonical SMILES for 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate is CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate?
The InChIKey is VPJWINYCGQZPHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O4/c1-2-29-23(28)19-13-24-20-17-9-4-3-6-14(17)10-11-18(20)21(19)25-16-8-5-7-15(12-16)22(26)27/h3-13H,2H2,1H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate?
3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate has a molecular weight of 385.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate is sourced from PubChem (CID 3413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).