2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane

C27H38O3 — CID 175143054

IUPAC2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
SMILESc1ccc(-c2ccccc2OCCCCCCCCCCCCOCC2CO2)cc1
InChIInChI=1S/C27H38O3/c1(3-5-7-14-20-28-22-25-23-30-25)2-4-6-8-15-21-29-27-19-13-12-18-26(27)24-16-10-9-11-17-24/h9-13,16-19,25H,1-8,14-15,20-23H2
InChIKeyJAVUIJDPVJWIIB-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.05
Rot. Bonds17

About 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane

2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane (PubChem CID 175143054) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
PubChem CID175143054
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
SMILESc1ccc(-c2ccccc2OCCCCCCCCCCCCOCC2CO2)cc1
InChIInChI=1S/C27H38O3/c1(3-5-7-14-20-28-22-25-23-30-25)2-4-6-8-15-21-29-27-19-13-12-18-26(27)24-16-10-9-11-17-24/h9-13,16-19,25H,1-8,14-15,20-23H2
InChIKeyJAVUIJDPVJWIIB-UHFFFAOYSA-N
XLogP7.05
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
1-octadecoxy-2-phenylbenzene
CID 70983974
2-[2-(2-methylphenoxy)ethoxymethyl]oxirane
CID 13013247
2-(4-trityloxybutoxymethyl)oxirane
CID 19992449
4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
N-methyl-5-(2-phenylphenoxy)pentan-1-amine
CID 3079490
2-[[2,5-bis(oxiran-2-ylmethoxy)-4-phenylphenoxy]methyl]oxirane
CID 129094050
1-(2-cyclobutyloxyethoxy)-2-phenylbenzene
CID 152523562
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668

Frequently Asked Questions

What is the IUPAC name of 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane?
The IUPAC name of 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane (CID 175143054) is 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane.
What is the SMILES notation for 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane?
The canonical SMILES for 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane is c1ccc(-c2ccccc2OCCCCCCCCCCCCOCC2CO2)cc1.
What is the InChIKey of 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane?
The InChIKey is JAVUIJDPVJWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1(3-5-7-14-20-28-22-25-23-30-25)2-4-6-8-15-21-29-27-19-13-12-18-26(27)24-16-10-9-11-17-24/h9-13,16-19,25H,1-8,14-15,20-23H2.
What are the key properties of 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane?
2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane has a molecular weight of 410.60 g/mol, XLogP of 7.05, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane is sourced from PubChem (CID 175143054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).