1-chloro-4-(dicyclohexyloxymethoxy)benzene

C19H27ClO3 — CID 134879759

IUPAC1-chloro-4-(dicyclohexyloxymethoxy)benzene
SMILESClc1ccc(OC(OC2CCCCC2)OC2CCCCC2)cc1
InChIInChI=1S/C19H27ClO3/c20-15-11-13-18(14-12-15)23-19(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17,19H,1-10H2
InChIKeyPVWOAKQJQBNPBY-UHFFFAOYSA-N
MW338.87 g/mol
LogP5.70
Rot. Bonds6

About 1-chloro-4-(dicyclohexyloxymethoxy)benzene

1-chloro-4-(dicyclohexyloxymethoxy)benzene (PubChem CID 134879759) has the molecular formula C19H27ClO3 and a molecular weight of 338.87 g/mol. Its IUPAC name is 1-chloro-4-(dicyclohexyloxymethoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(dicyclohexyloxymethoxy)benzene
PubChem CID134879759
Molecular FormulaC19H27ClO3
Molecular Weight338.87 g/mol
Exact Mass338.16
IUPAC Name1-chloro-4-(dicyclohexyloxymethoxy)benzene
SMILESClc1ccc(OC(OC2CCCCC2)OC2CCCCC2)cc1
InChIInChI=1S/C19H27ClO3/c20-15-11-13-18(14-12-15)23-19(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17,19H,1-10H2
InChIKeyPVWOAKQJQBNPBY-UHFFFAOYSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.87
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dicyclohexyloxymethoxy)benzene?
The IUPAC name of 1-chloro-4-(dicyclohexyloxymethoxy)benzene (CID 134879759) is 1-chloro-4-(dicyclohexyloxymethoxy)benzene.
What is the SMILES notation for 1-chloro-4-(dicyclohexyloxymethoxy)benzene?
The canonical SMILES for 1-chloro-4-(dicyclohexyloxymethoxy)benzene is Clc1ccc(OC(OC2CCCCC2)OC2CCCCC2)cc1.
What is the InChIKey of 1-chloro-4-(dicyclohexyloxymethoxy)benzene?
The InChIKey is PVWOAKQJQBNPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO3/c20-15-11-13-18(14-12-15)23-19(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17,19H,1-10H2.
What are the key properties of 1-chloro-4-(dicyclohexyloxymethoxy)benzene?
1-chloro-4-(dicyclohexyloxymethoxy)benzene has a molecular weight of 338.87 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dicyclohexyloxymethoxy)benzene is sourced from PubChem (CID 134879759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).