1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene

C19H23ClO — CID 63431732

IUPAC1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
SMILESCCCCc1ccc(C(Cl)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H23ClO/c1-3-4-5-15-6-10-17(11-7-15)19(20)14-16-8-12-18(21-2)13-9-16/h6-13,19H,3-5,14H2,1-2H3
InChIKeyRUCJGDZCUXXSEZ-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.56
Rot. Bonds7

About 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene

1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene (PubChem CID 63431732) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
PubChem CID63431732
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
SMILESCCCCc1ccc(C(Cl)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H23ClO/c1-3-4-5-15-6-10-17(11-7-15)19(20)14-16-8-12-18(21-2)13-9-16/h6-13,19H,3-5,14H2,1-2H3
InChIKeyRUCJGDZCUXXSEZ-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-2-(4-methoxyphenyl)ethanamine
CID 43093642
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
2-chloro-4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1-methylbenzene
CID 63520416
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-(5-chloroheptyl)-4-methoxybenzene
CID 65443850
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene
CID 81123622
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
1-(1-chloro-2-phenylethyl)-4-(2-methoxyethyl)benzene
CID 61085744

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene?
The IUPAC name of 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene (CID 63431732) is 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene.
What is the SMILES notation for 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene?
The canonical SMILES for 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene is CCCCc1ccc(C(Cl)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene?
The InChIKey is RUCJGDZCUXXSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-3-4-5-15-6-10-17(11-7-15)19(20)14-16-8-12-18(21-2)13-9-16/h6-13,19H,3-5,14H2,1-2H3.
What are the key properties of 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene?
1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene has a molecular weight of 302.85 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene is sourced from PubChem (CID 63431732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).