[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate

C25H32O3 — CID 53416200

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-16-24(17-11-21)28-25(26)22-12-14-23(15-13-22)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3
InChIKeyWATHJPOZULTFOU-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.77
Rot. Bonds8

About [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate

[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate (PubChem CID 53416200) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate
PubChem CID53416200
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-16-24(17-11-21)28-25(26)22-12-14-23(15-13-22)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3
InChIKeyWATHJPOZULTFOU-UHFFFAOYSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate (CID 53416200) is [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate?
The InChIKey is WATHJPOZULTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-16-24(17-11-21)28-25(26)22-12-14-23(15-13-22)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate?
[4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate has a molecular weight of 380.53 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-propoxybenzoate is sourced from PubChem (CID 53416200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).