2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane

C42H48O6 — CID 156762639

IUPAC2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
SMILESCCCc1cc(OCC2CO2)ccc1-c1cc(-c2ccc(OCC3CO3)cc2CCC)cc(-c2ccc(OCC3CO3)cc2CCC)c1
InChIInChI=1S/C42H48O6/c1-4-7-28-19-34(43-22-37-25-46-37)10-13-40(28)31-16-32(41-14-11-35(20-29(41)8-5-2)44-23-38-26-47-38)18-33(17-31)42-15-12-36(21-30(42)9-6-3)45-24-39-27-48-39/h10-21,37-39H,4-9,22-27H2,1-3H3
InChIKeyPACYPOIDKVIDAE-UHFFFAOYSA-N
MW648.84 g/mol
LogP8.88
Rot. Bonds18

About 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane

2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane (PubChem CID 156762639) has the molecular formula C42H48O6 and a molecular weight of 648.84 g/mol. Its IUPAC name is 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
PubChem CID156762639
Molecular FormulaC42H48O6
Molecular Weight648.84 g/mol
Exact Mass648.35
IUPAC Name2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
SMILESCCCc1cc(OCC2CO2)ccc1-c1cc(-c2ccc(OCC3CO3)cc2CCC)cc(-c2ccc(OCC3CO3)cc2CCC)c1
InChIInChI=1S/C42H48O6/c1-4-7-28-19-34(43-22-37-25-46-37)10-13-40(28)31-16-32(41-14-11-35(20-29(41)8-5-2)44-23-38-26-47-38)18-33(17-31)42-15-12-36(21-30(42)9-6-3)45-24-39-27-48-39/h10-21,37-39H,4-9,22-27H2,1-3H3
InChIKeyPACYPOIDKVIDAE-UHFFFAOYSA-N
XLogP8.88
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid
CID 161320154
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
CID 87427230
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
CID 174763555
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
CID 87864519
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane (CID 156762639) is 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane is CCCc1cc(OCC2CO2)ccc1-c1cc(-c2ccc(OCC3CO3)cc2CCC)cc(-c2ccc(OCC3CO3)cc2CCC)c1.
What is the InChIKey of 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane?
The InChIKey is PACYPOIDKVIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O6/c1-4-7-28-19-34(43-22-37-25-46-37)10-13-40(28)31-16-32(41-14-11-35(20-29(41)8-5-2)44-23-38-26-47-38)18-33(17-31)42-15-12-36(21-30(42)9-6-3)45-24-39-27-48-39/h10-21,37-39H,4-9,22-27H2,1-3H3.
What are the key properties of 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane?
2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane has a molecular weight of 648.84 g/mol, XLogP of 8.88, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane is sourced from PubChem (CID 156762639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).