[6-(3-chloropropoxy)quinolin-4-yl]methanediol

C13H14ClNO3 — CID 170312063

IUPAC[6-(3-chloropropoxy)quinolin-4-yl]methanediol
SMILESOC(O)c1ccnc2ccc(OCCCCl)cc12
InChIInChI=1S/C13H14ClNO3/c14-5-1-7-18-9-2-3-12-11(8-9)10(13(16)17)4-6-15-12/h2-4,6,8,13,16-17H,1,5,7H2
InChIKeySQFIXZQRQNCHQH-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.23
Rot. Bonds5

About [6-(3-chloropropoxy)quinolin-4-yl]methanediol

[6-(3-chloropropoxy)quinolin-4-yl]methanediol (PubChem CID 170312063) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is [6-(3-chloropropoxy)quinolin-4-yl]methanediol.

Molecular Properties

Compound Name[6-(3-chloropropoxy)quinolin-4-yl]methanediol
PubChem CID170312063
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name[6-(3-chloropropoxy)quinolin-4-yl]methanediol
SMILESOC(O)c1ccnc2ccc(OCCCCl)cc12
InChIInChI=1S/C13H14ClNO3/c14-5-1-7-18-9-2-3-12-11(8-9)10(13(16)17)4-6-15-12/h2-4,6,8,13,16-17H,1,5,7H2
InChIKeySQFIXZQRQNCHQH-UHFFFAOYSA-N
XLogP2.23
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxyquinolin-4-yl)methanediol
CID 142241703
6-butoxyquinoline-4-carbaldehyde
CID 178020180
6-(3-chloropropoxy)-4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinoline
CID 23156553
1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 162736979
4-methyl-6-(2-methylpropoxy)quinoline
CID 82580912
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
methyl 6-(2-fluoroethoxy)quinoline-4-carboxylate
CID 170633336
4-chloro-1-quinolin-4-ylbutane-1,2-diol
CID 171894027
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
4-bromo-6-(difluoromethoxy)quinoline
CID 114763893

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloropropoxy)quinolin-4-yl]methanediol?
The IUPAC name of [6-(3-chloropropoxy)quinolin-4-yl]methanediol (CID 170312063) is [6-(3-chloropropoxy)quinolin-4-yl]methanediol.
What is the SMILES notation for [6-(3-chloropropoxy)quinolin-4-yl]methanediol?
The canonical SMILES for [6-(3-chloropropoxy)quinolin-4-yl]methanediol is OC(O)c1ccnc2ccc(OCCCCl)cc12.
What is the InChIKey of [6-(3-chloropropoxy)quinolin-4-yl]methanediol?
The InChIKey is SQFIXZQRQNCHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-5-1-7-18-9-2-3-12-11(8-9)10(13(16)17)4-6-15-12/h2-4,6,8,13,16-17H,1,5,7H2.
What are the key properties of [6-(3-chloropropoxy)quinolin-4-yl]methanediol?
[6-(3-chloropropoxy)quinolin-4-yl]methanediol has a molecular weight of 267.71 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloropropoxy)quinolin-4-yl]methanediol is sourced from PubChem (CID 170312063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).