3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol

C21H27ClO3 — CID 123803962

IUPAC3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccccc1OCCCO
InChIInChI=1S/C21H27ClO3/c1-21(2,17-9-11-18(12-10-17)24-15-5-13-22)19-7-3-4-8-20(19)25-16-6-14-23/h3-4,7-12,23H,5-6,13-16H2,1-2H3
InChIKeyYCVALORPTNQSCD-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.78
Rot. Bonds10

About 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol

3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol (PubChem CID 123803962) has the molecular formula C21H27ClO3 and a molecular weight of 362.90 g/mol. Its IUPAC name is 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
PubChem CID123803962
Molecular FormulaC21H27ClO3
Molecular Weight362.90 g/mol
Exact Mass362.16
IUPAC Name3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccccc1OCCCO
InChIInChI=1S/C21H27ClO3/c1-21(2,17-9-11-18(12-10-17)24-15-5-13-22)19-7-3-4-8-20(19)25-16-6-14-23/h3-4,7-12,23H,5-6,13-16H2,1-2H3
InChIKeyYCVALORPTNQSCD-UHFFFAOYSA-N
XLogP4.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
3-[2-[hydroxy(diphenyl)methyl]phenoxy]propan-1-ol
CID 10544702
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
1-(3-chloropropoxy)-4-[2-[4-(3-nitrosopropoxy)phenyl]propan-2-yl]benzene
CID 145063149
1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
CID 162566598
1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene
CID 145063138
11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
CID 102322875
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]ethanol
CID 142633632
1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
CID 159321153
1,4-bis(3-chloropropoxy)benzene
CID 20523958
3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
CID 144801589
1-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzene
CID 63458032

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol (CID 123803962) is 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol is CC(C)(c1ccc(OCCCCl)cc1)c1ccccc1OCCCO.
What is the InChIKey of 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The InChIKey is YCVALORPTNQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO3/c1-21(2,17-9-11-18(12-10-17)24-15-5-13-22)19-7-3-4-8-20(19)25-16-6-14-23/h3-4,7-12,23H,5-6,13-16H2,1-2H3.
What are the key properties of 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol has a molecular weight of 362.90 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 123803962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).