2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane

C28H34O4 — CID 174717627

IUPAC2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
SMILESCCC(OCC1CO1)c1c2ccccc2c(C(CC)OCC2CO2)c2cc(C)c(C)cc12
InChIInChI=1S/C28H34O4/c1-5-25(31-15-19-13-29-19)27-21-9-7-8-10-22(21)28(26(6-2)32-16-20-14-30-20)24-12-18(4)17(3)11-23(24)27/h7-12,19-20,25-26H,5-6,13-16H2,1-4H3
InChIKeyHHZGAEDOXIBAEE-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.34
Rot. Bonds10

About 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane

2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane (PubChem CID 174717627) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
PubChem CID174717627
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
SMILESCCC(OCC1CO1)c1c2ccccc2c(C(CC)OCC2CO2)c2cc(C)c(C)cc12
InChIInChI=1S/C28H34O4/c1-5-25(31-15-19-13-29-19)27-21-9-7-8-10-22(21)28(26(6-2)32-16-20-14-30-20)24-12-18(4)17(3)11-23(24)27/h7-12,19-20,25-26H,5-6,13-16H2,1-4H3
InChIKeyHHZGAEDOXIBAEE-UHFFFAOYSA-N
XLogP6.34
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-methyl-7-[1-(oxiran-2-ylmethoxy)propyl]naphthalen-2-yl]propoxymethyl]oxirane
CID 174792819
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone
CID 174834639
2-[bis(2,6-dimethylphenyl)methoxymethyl]oxirane
CID 14810466
2-[[(1R)-1-(2-chloro-4,5-difluorophenyl)propoxy]methyl]oxirane
CID 58572708
(2R)-2-[[(R)-(2,6-dimethylphenyl)-phenylmethoxy]methyl]oxirane
CID 125496560
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
2-[1-[4-[2-(oxiran-2-ylmethoxy)butyl]phenyl]butan-2-yloxymethyl]oxirane
CID 174820293
2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2R)-2-[[(1S)-1-(2-methoxyphenyl)ethoxy]methyl]oxirane
CID 97180222

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane?
The IUPAC name of 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane (CID 174717627) is 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane.
What is the SMILES notation for 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane?
The canonical SMILES for 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane is CCC(OCC1CO1)c1c2ccccc2c(C(CC)OCC2CO2)c2cc(C)c(C)cc12.
What is the InChIKey of 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane?
The InChIKey is HHZGAEDOXIBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-5-25(31-15-19-13-29-19)27-21-9-7-8-10-22(21)28(26(6-2)32-16-20-14-30-20)24-12-18(4)17(3)11-23(24)27/h7-12,19-20,25-26H,5-6,13-16H2,1-4H3.
What are the key properties of 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane?
2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane has a molecular weight of 434.58 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 174717627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).