1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C27H25ClN2O2 — CID 139661302

IUPAC1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(O)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H25ClN2O2/c1-3-7-24(31)22-16-29-25-20(26(22)30-23-11-5-4-8-17(23)2)9-6-10-21(25)27(32)18-12-14-19(28)15-13-18/h4-6,8-16,27,32H,3,7H2,1-2H3,(H,29,30)
InChIKeyFSKWMUOPIABEIV-UHFFFAOYSA-N
MW444.96 g/mol
LogP7.00
Rot. Bonds7

About 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 139661302) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID139661302
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(O)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H25ClN2O2/c1-3-7-24(31)22-16-29-25-20(26(22)30-23-11-5-4-8-17(23)2)9-6-10-21(25)27(32)18-12-14-19(28)15-13-18/h4-6,8-16,27,32H,3,7H2,1-2H3,(H,29,30)
InChIKeyFSKWMUOPIABEIV-UHFFFAOYSA-N
XLogP7.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 139661302) is 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C(O)c3ccc(Cl)cc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is FSKWMUOPIABEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-3-7-24(31)22-16-29-25-20(26(22)30-23-11-5-4-8-17(23)2)9-6-10-21(25)27(32)18-12-14-19(28)15-13-18/h4-6,8-16,27,32H,3,7H2,1-2H3,(H,29,30).
What are the key properties of 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 444.96 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-chlorophenyl)-hydroxymethyl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 139661302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).