1-chloro-4-(3-pentoxybutoxy)benzene

C15H23ClO2 — CID 173323454

IUPAC1-chloro-4-(3-pentoxybutoxy)benzene
SMILESCCCCCOC(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClO2/c1-3-4-5-11-17-13(2)10-12-18-15-8-6-14(16)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyOPGFIBYVCCMOSW-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.70
Rot. Bonds9

About 1-chloro-4-(3-pentoxybutoxy)benzene

1-chloro-4-(3-pentoxybutoxy)benzene (PubChem CID 173323454) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-chloro-4-(3-pentoxybutoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(3-pentoxybutoxy)benzene
PubChem CID173323454
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name1-chloro-4-(3-pentoxybutoxy)benzene
SMILESCCCCCOC(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClO2/c1-3-4-5-11-17-13(2)10-12-18-15-8-6-14(16)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyOPGFIBYVCCMOSW-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(3-pentoxybutoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
1,4-dipentoxybenzene
CID 18314717
[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate
CID 70415938
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173330512
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-pentoxybutoxy)benzene?
The IUPAC name of 1-chloro-4-(3-pentoxybutoxy)benzene (CID 173323454) is 1-chloro-4-(3-pentoxybutoxy)benzene.
What is the SMILES notation for 1-chloro-4-(3-pentoxybutoxy)benzene?
The canonical SMILES for 1-chloro-4-(3-pentoxybutoxy)benzene is CCCCCOC(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(3-pentoxybutoxy)benzene?
The InChIKey is OPGFIBYVCCMOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-3-4-5-11-17-13(2)10-12-18-15-8-6-14(16)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of 1-chloro-4-(3-pentoxybutoxy)benzene?
1-chloro-4-(3-pentoxybutoxy)benzene has a molecular weight of 270.80 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-pentoxybutoxy)benzene is sourced from PubChem (CID 173323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).