2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol

C26H24ClNO5 — CID 142083985

IUPAC2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol
SMILESCC(Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(O)O
InChIInChI=1S/C26H24ClNO5/c1-17(26(29)30)33-25-12-10-20(27)13-19(25)15-31-22-6-4-7-23(14-22)32-16-21-11-9-18-5-2-3-8-24(18)28-21/h2-14,17,26,29-30H,15-16H2,1H3
InChIKeyOAFRPSFPMMAMFQ-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.12
Rot. Bonds9

About 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol

2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol (PubChem CID 142083985) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol.

Molecular Properties

Compound Name2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol
PubChem CID142083985
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol
SMILESCC(Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(O)O
InChIInChI=1S/C26H24ClNO5/c1-17(26(29)30)33-25-12-10-20(27)13-19(25)15-31-22-6-4-7-23(14-22)32-16-21-11-9-18-5-2-3-8-24(18)28-21/h2-14,17,26,29-30H,15-16H2,1H3
InChIKeyOAFRPSFPMMAMFQ-UHFFFAOYSA-N
XLogP5.12
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
CID 18727418
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
6-(3-chlorophenoxy)-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349139
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
1-[3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]ethenol
CID 21014235
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371
2-[(4-chloro-3-fluorophenoxy)methyl]quinoline
CID 82727045
2-methyl-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349128

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol?
The IUPAC name of 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol (CID 142083985) is 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol.
What is the SMILES notation for 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol?
The canonical SMILES for 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol is CC(Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(O)O.
What is the InChIKey of 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol?
The InChIKey is OAFRPSFPMMAMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-17(26(29)30)33-25-12-10-20(27)13-19(25)15-31-22-6-4-7-23(14-22)32-16-21-11-9-18-5-2-3-8-24(18)28-21/h2-14,17,26,29-30H,15-16H2,1H3.
What are the key properties of 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol?
2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol has a molecular weight of 465.93 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol is sourced from PubChem (CID 142083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).