1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene

C25H33ClO — CID 59690979

IUPAC1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene
SMILESCCCCOc1ccc(C2CCC(c3ccc(C(C)C)cc3)CC2)cc1Cl
InChIInChI=1S/C25H33ClO/c1-4-5-16-27-25-15-14-23(17-24(25)26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)18(2)3/h6-9,14-15,17-18,21-22H,4-5,10-13,16H2,1-3H3
InChIKeyQYYVUWNLBZALHL-UHFFFAOYSA-N
MW384.99 g/mol
LogP8.08
Rot. Bonds7

About 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene

1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene (PubChem CID 59690979) has the molecular formula C25H33ClO and a molecular weight of 384.99 g/mol. Its IUPAC name is 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene
PubChem CID59690979
Molecular FormulaC25H33ClO
Molecular Weight384.99 g/mol
Exact Mass384.22
IUPAC Name1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene
SMILESCCCCOc1ccc(C2CCC(c3ccc(C(C)C)cc3)CC2)cc1Cl
InChIInChI=1S/C25H33ClO/c1-4-5-16-27-25-15-14-23(17-24(25)26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)18(2)3/h6-9,14-15,17-18,21-22H,4-5,10-13,16H2,1-3H3
InChIKeyQYYVUWNLBZALHL-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.99
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene?
The IUPAC name of 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene (CID 59690979) is 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene.
What is the SMILES notation for 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene?
The canonical SMILES for 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene is CCCCOc1ccc(C2CCC(c3ccc(C(C)C)cc3)CC2)cc1Cl.
What is the InChIKey of 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene?
The InChIKey is QYYVUWNLBZALHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO/c1-4-5-16-27-25-15-14-23(17-24(25)26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)18(2)3/h6-9,14-15,17-18,21-22H,4-5,10-13,16H2,1-3H3.
What are the key properties of 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene?
1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene has a molecular weight of 384.99 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene is sourced from PubChem (CID 59690979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).