ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate

C26H24N2O4 — CID 139661322

IUPACethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(O)c3ccc(O)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C26H24N2O4/c1-3-32-26(31)21-15-27-23-19(24(21)28-22-10-5-4-7-16(22)2)8-6-9-20(23)25(30)17-11-13-18(29)14-12-17/h4-15,25,29-30H,3H2,1-2H3,(H,27,28)
InChIKeyNYWMYHKVQHCOSV-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.25
Rot. Bonds6

About ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate

ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate (PubChem CID 139661322) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
PubChem CID139661322
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Nameethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(O)c3ccc(O)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C26H24N2O4/c1-3-32-26(31)21-15-27-23-19(24(21)28-22-10-5-4-7-16(22)2)8-6-9-20(23)25(30)17-11-13-18(29)14-12-17/h4-15,25,29-30H,3H2,1-2H3,(H,27,28)
InChIKeyNYWMYHKVQHCOSV-UHFFFAOYSA-N
XLogP5.25
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
CID 13038499
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
3-O-ethyl 8-O-methyl 4-(4-hydroxyanilino)quinoline-3,8-dicarboxylate
CID 1191451
ethyl 4-hydrazinyl-8-propan-2-ylquinoline-3-carboxylate
CID 62252346
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
ethyl 7,8-dichloro-4-(2-ethoxyanilino)quinoline-3-carboxylate
CID 23993661

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate (CID 139661322) is ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(O)c3ccc(O)cc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The InChIKey is NYWMYHKVQHCOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-32-26(31)21-15-27-23-19(24(21)28-22-10-5-4-7-16(22)2)8-6-9-20(23)25(30)17-11-13-18(29)14-12-17/h4-15,25,29-30H,3H2,1-2H3,(H,27,28).
What are the key properties of ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 139661322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).