1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene

C29H30O2 — CID 20724029

IUPAC1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene
SMILESC(#Cc1ccc(CCC2CCC(OCOc3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H30O2/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)31-23-30-28-9-5-2-6-10-28/h1-10,13-16,27,29H,17-23H2
InChIKeyFUWUCZXUCIYDPN-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.63
Rot. Bonds7

About 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene

1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene (PubChem CID 20724029) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene
PubChem CID20724029
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene
SMILESC(#Cc1ccc(CCC2CCC(OCOc3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H30O2/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)31-23-30-28-9-5-2-6-10-28/h1-10,13-16,27,29H,17-23H2
InChIKeyFUWUCZXUCIYDPN-UHFFFAOYSA-N
XLogP6.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene (CID 20724029) is 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene is C(#Cc1ccc(CCC2CCC(OCOc3ccccc3)CC2)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene?
The InChIKey is FUWUCZXUCIYDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)31-23-30-28-9-5-2-6-10-28/h1-10,13-16,27,29H,17-23H2.
What are the key properties of 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene?
1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene has a molecular weight of 410.56 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(phenoxymethoxy)cyclohexyl]ethyl]-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 20724029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).