4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol

C21H27ClO3 — CID 54413932

IUPAC4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol
SMILESCC(C)c1cc(O)cc(C(C)C)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO3/c1-14(2)19-12-17(23)13-20(15(3)4)21(19)25-11-5-10-24-18-8-6-16(22)7-9-18/h6-9,12-15,23H,5,10-11H2,1-4H3
InChIKeyVWAUGXZVMKQWEZ-UHFFFAOYSA-N
MW362.90 g/mol
LogP6.14
Rot. Bonds8

About 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol

4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol (PubChem CID 54413932) has the molecular formula C21H27ClO3 and a molecular weight of 362.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol
PubChem CID54413932
Molecular FormulaC21H27ClO3
Molecular Weight362.90 g/mol
Exact Mass362.16
IUPAC Name4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol
SMILESCC(C)c1cc(O)cc(C(C)C)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO3/c1-14(2)19-12-17(23)13-20(15(3)4)21(19)25-11-5-10-24-18-8-6-16(22)7-9-18/h6-9,12-15,23H,5,10-11H2,1-4H3
InChIKeyVWAUGXZVMKQWEZ-UHFFFAOYSA-N
XLogP6.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
2-chloro-4-[3-(4-chlorophenoxy)propoxy]phenol
CID 174353269
3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
CID 103705849
4-(4-ethoxyphenoxy)-3-propan-2-ylphenol
CID 21466412
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 62937479
(1R)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63364444
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
(1S)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 78933528
3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one
CID 82064638
1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
CID 67736599

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol?
The IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol (CID 54413932) is 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol is CC(C)c1cc(O)cc(C(C)C)c1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol?
The InChIKey is VWAUGXZVMKQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO3/c1-14(2)19-12-17(23)13-20(15(3)4)21(19)25-11-5-10-24-18-8-6-16(22)7-9-18/h6-9,12-15,23H,5,10-11H2,1-4H3.
What are the key properties of 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol?
4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol has a molecular weight of 362.90 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol is sourced from PubChem (CID 54413932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).