1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene

C19H23ClO — CID 19789115

IUPAC1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCCCl)cc2)cc1
InChIInChI=1S/C19H23ClO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h6-13H,2-5,14-15H2,1H3
InChIKeyKEKBVRHHNBPHMI-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.70
Rot. Bonds8

About 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene

1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene (PubChem CID 19789115) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
PubChem CID19789115
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCCCl)cc2)cc1
InChIInChI=1S/C19H23ClO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h6-13H,2-5,14-15H2,1H3
InChIKeyKEKBVRHHNBPHMI-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1-hexoxy-4-pentylbenzene
CID 54277450
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,2,3,4,5,6,7,8-octakis[2-[4-(4-nonoxyphenyl)phenyl]ethyl]naphthalene
CID 19870207
1-nonoxy-4-propylbenzene
CID 118632119
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 54177725

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene (CID 19789115) is 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(CCCCl)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene?
The InChIKey is KEKBVRHHNBPHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h6-13H,2-5,14-15H2,1H3.
What are the key properties of 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene?
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene has a molecular weight of 302.85 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene is sourced from PubChem (CID 19789115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).