3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

C43H42N4O5 — CID 88622598

IUPAC3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESC=Cc1cccc2c(Nc3ccc(O)cc3C)c(C(=O)CCC)cnc12.CCCC(=O)c1cnc2c(C=O)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C22H22N2O2.C21H20N2O3/c1-4-7-20(26)18-13-23-21-15(5-2)8-6-9-17(21)22(18)24-19-11-10-16(25)12-14(19)3;1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h5-6,8-13,25H,2,4,7H2,1,3H3,(H,23,24);4,6-12,25H,3,5H2,1-2H3,(H,22,23)
InChIKeyCHMXZXUPSVNRCI-UHFFFAOYSA-N
MW694.83 g/mol
LogP10.41
Rot. Bonds12

About 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 88622598) has the molecular formula C43H42N4O5 and a molecular weight of 694.83 g/mol. Its IUPAC name is 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID88622598
Molecular FormulaC43H42N4O5
Molecular Weight694.83 g/mol
Exact Mass694.32
IUPAC Name3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESC=Cc1cccc2c(Nc3ccc(O)cc3C)c(C(=O)CCC)cnc12.CCCC(=O)c1cnc2c(C=O)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C22H22N2O2.C21H20N2O3/c1-4-7-20(26)18-13-23-21-15(5-2)8-6-9-17(21)22(18)24-19-11-10-16(25)12-14(19)3;1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h5-6,8-13,25H,2,4,7H2,1,3H3,(H,23,24);4,6-12,25H,3,5H2,1-2H3,(H,22,23)
InChIKeyCHMXZXUPSVNRCI-UHFFFAOYSA-N
XLogP10.41
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (CID 88622598) is 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is C=Cc1cccc2c(Nc3ccc(O)cc3C)c(C(=O)CCC)cnc12.CCCC(=O)c1cnc2c(C=O)cccc2c1Nc1ccc(O)cc1C.
What is the InChIKey of 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is CHMXZXUPSVNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2.C21H20N2O3/c1-4-7-20(26)18-13-23-21-15(5-2)8-6-9-17(21)22(18)24-19-11-10-16(25)12-14(19)3;1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h5-6,8-13,25H,2,4,7H2,1,3H3,(H,23,24);4,6-12,25H,3,5H2,1-2H3,(H,22,23).
What are the key properties of 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 694.83 g/mol, XLogP of 10.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-(4-hydroxy-2-methylanilino)quinoline-8-carbaldehyde;1-[8-ethenyl-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 88622598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).