3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate

C24H19ClNO4- — CID 4520507

IUPAC3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate
SMILESCCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(Cl)c1OCC
InChIInChI=1S/C24H20ClNO4/c1-3-29-21-12-15(11-18(25)23(21)30-4-2)20-13-17(24(27)28)22-16-8-6-5-7-14(16)9-10-19(22)26-20/h5-13H,3-4H2,1-2H3,(H,27,28)/p-1
InChIKeyGKMAMZFXAYOHNU-UHFFFAOYSA-M
MW420.87 g/mol
LogP4.87
Rot. Bonds6

About 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate

3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate (PubChem CID 4520507) has the molecular formula C24H19ClNO4- and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate.

Molecular Properties

Compound Name3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate
PubChem CID4520507
Molecular FormulaC24H19ClNO4-
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate
SMILESCCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(Cl)c1OCC
InChIInChI=1S/C24H20ClNO4/c1-3-29-21-12-15(11-18(25)23(21)30-4-2)20-13-17(24(27)28)22-16-8-6-5-7-14(16)9-10-19(22)26-20/h5-13H,3-4H2,1-2H3,(H,27,28)/p-1
InChIKeyGKMAMZFXAYOHNU-UHFFFAOYSA-M
XLogP4.87
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)benzo[f]quinoline-1-carboxylate
CID 4184777
3-pyridin-3-ylbenzo[f]quinoline-1-carboxylate
CID 7037984
3-chloro-4,5-diethoxybenzoate
CID 7326781
3-(1H-indol-3-yl)benzo[f]quinoline-1-carboxylate
CID 4278514
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531335
3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
CID 7261584
3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate
CID 7102670
2-(3,4-dichlorophenyl)-N-(2-ethoxyphenyl)quinoline-4-carboxamide
CID 4611145
5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride
CID 90485158
ethanol;bis(europium(3+));hexakis(2-phenylquinoline-4-carboxylate)
CID 139141812
2-(4-chlorophenyl)-4-ethoxyquinoline
CID 10880586

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate?
The IUPAC name of 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate (CID 4520507) is 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate.
What is the SMILES notation for 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate?
The canonical SMILES for 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate is CCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(Cl)c1OCC.
What is the InChIKey of 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate?
The InChIKey is GKMAMZFXAYOHNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20ClNO4/c1-3-29-21-12-15(11-18(25)23(21)30-4-2)20-13-17(24(27)28)22-16-8-6-5-7-14(16)9-10-19(22)26-20/h5-13H,3-4H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate?
3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate is sourced from PubChem (CID 4520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).