1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene

C23H25ClO — CID 67933657

IUPAC1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCC1CCC(COc2ccc(C#Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H25ClO/c1-2-18-3-7-21(8-4-18)17-25-23-15-11-20(12-16-23)6-5-19-9-13-22(24)14-10-19/h9-16,18,21H,2-4,7-8,17H2,1H3
InChIKeyAIGHZKPACGKJAC-UHFFFAOYSA-N
MW352.91 g/mol
LogP6.34
Rot. Bonds4

About 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene

1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene (PubChem CID 67933657) has the molecular formula C23H25ClO and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
PubChem CID67933657
Molecular FormulaC23H25ClO
Molecular Weight352.91 g/mol
Exact Mass352.16
IUPAC Name1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCC1CCC(COc2ccc(C#Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H25ClO/c1-2-18-3-7-21(8-4-18)17-25-23-15-11-20(12-16-23)6-5-19-9-13-22(24)14-10-19/h9-16,18,21H,2-4,7-8,17H2,1H3
InChIKeyAIGHZKPACGKJAC-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.91
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride
CID 173376197
1-chloro-4-(cyclopropylmethoxymethoxy)benzene
CID 106931199
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
4-[(4-chlorophenoxy)methyl]-1-(cyclopropylmethyl)piperidine
CID 10381019
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
1-(chloromethyl)-4-[[4-[[4-(chloromethyl)phenoxy]methyl]cyclohexyl]methoxy]benzene
CID 22416597
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The IUPAC name of 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene (CID 67933657) is 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The canonical SMILES for 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene is CCC1CCC(COc2ccc(C#Cc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The InChIKey is AIGHZKPACGKJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO/c1-2-18-3-7-21(8-4-18)17-25-23-15-11-20(12-16-23)6-5-19-9-13-22(24)14-10-19/h9-16,18,21H,2-4,7-8,17H2,1H3.
What are the key properties of 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene has a molecular weight of 352.91 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene is sourced from PubChem (CID 67933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).