4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol

C23H18ClNO2 — CID 139213798

IUPAC4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol
SMILESCC(O)C#Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C#CC(C)O
InChIInChI=1S/C23H18ClNO2/c1-15(26)7-13-19-20-5-3-4-6-22(20)25-23(21(19)14-8-16(2)27)17-9-11-18(24)12-10-17/h3-6,9-12,15-16,26-27H,1-2H3
InChIKeyITXVXYREBAZRPJ-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.02
Rot. Bonds1

About 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol

4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol (PubChem CID 139213798) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol
PubChem CID139213798
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol
SMILESCC(O)C#Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C#CC(C)O
InChIInChI=1S/C23H18ClNO2/c1-15(26)7-13-19-20-5-3-4-6-22(20)25-23(21(19)14-8-16(2)27)17-9-11-18(24)12-10-17/h3-6,9-12,15-16,26-27H,1-2H3
InChIKeyITXVXYREBAZRPJ-UHFFFAOYSA-N
XLogP4.02
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline
CID 139213790
4-bromo-2-(4-chlorophenyl)quinolin-3-ol
CID 177441315
2-(4-chlorophenyl)-3-methyl-N,N-di(propan-2-yl)quinoline-4-carboxamide
CID 3508293
3-(4-chlorophenyl)cinnoline-4-carbonitrile
CID 11010899
3,7-bis(4-chlorophenyl)-2,8-diphenylpyrazino[2,3-g]quinoxaline
CID 21026465
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
4-chloro-2-(4-methoxyphenyl)-3-(2-phenylethynyl)quinoline
CID 139213820
3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 4068247
4-(7-chloro-3-phenylquinoxalin-2-yl)phenol
CID 136805911
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]ethyl]-3-methylquinoline-4-carboxamide
CID 4160455
(4-chlorophenyl)-(2-methylquinolin-4-yl)methanol
CID 79234879
6-(4-methylphenyl)phenanthridine
CID 10707098

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol?
The IUPAC name of 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol (CID 139213798) is 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol is CC(O)C#Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C#CC(C)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol?
The InChIKey is ITXVXYREBAZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2/c1-15(26)7-13-19-20-5-3-4-6-22(20)25-23(21(19)14-8-16(2)27)17-9-11-18(24)12-10-17/h3-6,9-12,15-16,26-27H,1-2H3.
What are the key properties of 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol?
4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol has a molecular weight of 375.86 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-3-(3-hydroxybut-1-ynyl)quinolin-4-yl]but-3-yn-2-ol is sourced from PubChem (CID 139213798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).