1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene

C18H21ClO — CID 5218055

IUPAC1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
SMILESCCCCc1ccc(-c2ccc(OCC)cc2)cc1Cl
InChIInChI=1S/C18H21ClO/c1-3-5-6-15-7-8-16(13-18(15)19)14-9-11-17(12-10-14)20-4-2/h7-13H,3-6H2,1-2H3
InChIKeySZIQHWOGNIAGJH-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.75
Rot. Bonds6

About 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene

1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene (PubChem CID 5218055) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene.

Molecular Properties

Compound Name1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
PubChem CID5218055
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
SMILESCCCCc1ccc(-c2ccc(OCC)cc2)cc1Cl
InChIInChI=1S/C18H21ClO/c1-3-5-6-15-7-8-16(13-18(15)19)14-9-11-17(12-10-14)20-4-2/h7-13H,3-6H2,1-2H3
InChIKeySZIQHWOGNIAGJH-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-4-(4-ethoxyphenyl)aniline
CID 107607643
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
CID 19008089
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
CID 19007988
5-ethoxy-2-hexylphenol
CID 3021981
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]pentanamide
CID 42709118
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
2-butyl-5-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine
CID 54513785
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene?
The IUPAC name of 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene (CID 5218055) is 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene.
What is the SMILES notation for 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene?
The canonical SMILES for 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene is CCCCc1ccc(-c2ccc(OCC)cc2)cc1Cl.
What is the InChIKey of 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene?
The InChIKey is SZIQHWOGNIAGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-3-5-6-15-7-8-16(13-18(15)19)14-9-11-17(12-10-14)20-4-2/h7-13H,3-6H2,1-2H3.
What are the key properties of 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene?
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene has a molecular weight of 288.82 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene is sourced from PubChem (CID 5218055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).