ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate

C32H26Cl2N2O3 — CID 139661330

IUPACethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C32H26Cl2N2O3/c1-3-39-31(37)26-19-35-30-25(29(26)36-28-10-5-4-7-20(28)2)8-6-9-27(30)32(38,21-11-15-23(33)16-12-21)22-13-17-24(34)18-14-22/h4-19,38H,3H2,1-2H3,(H,35,36)
InChIKeyNLWPXOMEYMFVPA-UHFFFAOYSA-N
MW557.48 g/mol
LogP8.05
Rot. Bonds7

About ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate

ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate (PubChem CID 139661330) has the molecular formula C32H26Cl2N2O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate
PubChem CID139661330
Molecular FormulaC32H26Cl2N2O3
Molecular Weight557.48 g/mol
Exact Mass556.13
IUPAC Nameethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C32H26Cl2N2O3/c1-3-39-31(37)26-19-35-30-25(29(26)36-28-10-5-4-7-20(28)2)8-6-9-27(30)32(38,21-11-15-23(33)16-12-21)22-13-17-24(34)18-14-22/h4-19,38H,3H2,1-2H3,(H,35,36)
InChIKeyNLWPXOMEYMFVPA-UHFFFAOYSA-N
XLogP8.05
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Glafenine
CID 3474
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 6-chloro-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1643514
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Glafenine hydrochloride
CID 3085326
1-(8-Hydroxymethyl-4-o-tolylamino-quinolin-3-yl)-2-methyl-propan-1-one
CID 10246289
3-Butyryl-4-(2-methylphenylamino)-8-hydroxymethylquinoline
CID 10427010
3-Butyryl-4-(2-methylphenylamino)-8-(1-hydroxyethyl)quinoline
CID 11725323
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
4-[(7-Chloroquinolin-4-yl)amino]benzoic acid
CID 686283
6-Chloro-4-(2-dimethylamino-ethylamino)-quinoline-3-carboxylic acid ethyl ester
CID 725469

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate (CID 139661330) is ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The InChIKey is NLWPXOMEYMFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N2O3/c1-3-39-31(37)26-19-35-30-25(29(26)36-28-10-5-4-7-20(28)2)8-6-9-27(30)32(38,21-11-15-23(33)16-12-21)22-13-17-24(34)18-14-22/h4-19,38H,3H2,1-2H3,(H,35,36).
What are the key properties of ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate has a molecular weight of 557.48 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[bis(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 139661330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).