1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol

C30H44Cl2O5 — CID 67736599

IUPAC1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
SMILESCC(CCCC(O)CCCOc1ccc(Cl)cc1)OC(C)CCCC(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C30H44Cl2O5/c1-23(7-3-9-27(33)11-5-21-35-29-17-13-25(31)14-18-29)37-24(2)8-4-10-28(34)12-6-22-36-30-19-15-26(32)16-20-30/h13-20,23-24,27-28,33-34H,3-12,21-22H2,1-2H3
InChIKeyYBMPENUUHLVJPS-UHFFFAOYSA-N
MW555.58 g/mol
LogP7.87
Rot. Bonds20

About 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol

1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol (PubChem CID 67736599) has the molecular formula C30H44Cl2O5 and a molecular weight of 555.58 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
PubChem CID67736599
Molecular FormulaC30H44Cl2O5
Molecular Weight555.58 g/mol
Exact Mass554.26
IUPAC Name1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
SMILESCC(CCCC(O)CCCOc1ccc(Cl)cc1)OC(C)CCCC(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C30H44Cl2O5/c1-23(7-3-9-27(33)11-5-21-35-29-17-13-25(31)14-18-29)37-24(2)8-4-10-28(34)12-6-22-36-30-19-15-26(32)16-20-30/h13-20,23-24,27-28,33-34H,3-12,21-22H2,1-2H3
InChIKeyYBMPENUUHLVJPS-UHFFFAOYSA-N
XLogP7.87
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
CID 103705849
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
1-chloro-4-(3-pentoxybutoxy)benzene
CID 173323454
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride
CID 68628163
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
CID 82104298
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
6-phenoxyhexane-1,3-diol
CID 71343394
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
4-[3-(4-chlorophenoxy)propoxy]-3,5-di(propan-2-yl)phenol
CID 54413932
4-bromo-1-(4-chlorophenoxy)pentan-3-one
CID 88764306

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol?
The IUPAC name of 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol (CID 67736599) is 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol is CC(CCCC(O)CCCOc1ccc(Cl)cc1)OC(C)CCCC(O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol?
The InChIKey is YBMPENUUHLVJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Cl2O5/c1-23(7-3-9-27(33)11-5-21-35-29-17-13-25(31)14-18-29)37-24(2)8-4-10-28(34)12-6-22-36-30-19-15-26(32)16-20-30/h13-20,23-24,27-28,33-34H,3-12,21-22H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol?
1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol has a molecular weight of 555.58 g/mol, XLogP of 7.87, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol is sourced from PubChem (CID 67736599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).