2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane

C29H40O4 — CID 87443156

IUPAC2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane
SMILESCCC(Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(CC)C3CO3)c(C)c2)cc1C)C1CO1
InChIInChI=1S/C29H40O4/c1-9-23(25-15-30-25)32-27-17(3)11-21(12-18(27)4)29(7,8)22-13-19(5)28(20(6)14-22)33-24(10-2)26-16-31-26/h11-14,23-26H,9-10,15-16H2,1-8H3
InChIKeyDPQYMTCMQSQCMH-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.36
Rot. Bonds10

About 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane

2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane (PubChem CID 87443156) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane.

Molecular Properties

Compound Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane
PubChem CID87443156
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane
SMILESCCC(Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(CC)C3CO3)c(C)c2)cc1C)C1CO1
InChIInChI=1S/C29H40O4/c1-9-23(25-15-30-25)32-27-17(3)11-21(12-18(27)4)29(7,8)22-13-19(5)28(20(6)14-22)33-24(10-2)26-16-31-26/h11-14,23-26H,9-10,15-16H2,1-8H3
InChIKeyDPQYMTCMQSQCMH-UHFFFAOYSA-N
XLogP6.36
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane?
The IUPAC name of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane (CID 87443156) is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane.
What is the SMILES notation for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane?
The canonical SMILES for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane is CCC(Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(CC)C3CO3)c(C)c2)cc1C)C1CO1.
What is the InChIKey of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane?
The InChIKey is DPQYMTCMQSQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-9-23(25-15-30-25)32-27-17(3)11-21(12-18(27)4)29(7,8)22-13-19(5)28(20(6)14-22)33-24(10-2)26-16-31-26/h11-14,23-26H,9-10,15-16H2,1-8H3.
What are the key properties of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane?
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane has a molecular weight of 452.64 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane is sourced from PubChem (CID 87443156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).