2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane

C36H34O4 — CID 157341670

IUPAC2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(Cc2c3ccccc3c(Cc3ccc(OCC4CO4)c(C)c3)c3ccccc23)ccc1OCC1CO1
InChIInChI=1S/C36H34O4/c1-23-15-25(11-13-35(23)39-21-27-19-37-27)17-33-29-7-3-5-9-31(29)34(32-10-6-4-8-30(32)33)18-26-12-14-36(24(2)16-26)40-22-28-20-38-28/h3-16,27-28H,17-22H2,1-2H3
InChIKeyFDMSYCSZYOSGCZ-UHFFFAOYSA-N
MW530.66 g/mol
LogP7.35
Rot. Bonds10

About 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane

2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane (PubChem CID 157341670) has the molecular formula C36H34O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
PubChem CID157341670
Molecular FormulaC36H34O4
Molecular Weight530.66 g/mol
Exact Mass530.25
IUPAC Name2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(Cc2c3ccccc3c(Cc3ccc(OCC4CO4)c(C)c3)c3ccccc23)ccc1OCC1CO1
InChIInChI=1S/C36H34O4/c1-23-15-25(11-13-35(23)39-21-27-19-37-27)17-33-29-7-3-5-9-31(29)34(32-10-6-4-8-30(32)33)18-26-12-14-36(24(2)16-26)40-22-28-20-38-28/h3-16,27-28H,17-22H2,1-2H3
InChIKeyFDMSYCSZYOSGCZ-UHFFFAOYSA-N
XLogP7.35
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 57.35
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-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane
CID 102426138
2-[[4-methyl-2,6-bis[[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]phenoxy]methyl]oxirane
CID 118360921
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[(2,3,4-tribenzylphenoxy)methyl]oxirane
CID 121267117
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
CID 158467140
1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
CID 158268997
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
2-[[4-[[3-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134221521

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane (CID 157341670) is 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane is Cc1cc(Cc2c3ccccc3c(Cc3ccc(OCC4CO4)c(C)c3)c3ccccc23)ccc1OCC1CO1.
What is the InChIKey of 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane?
The InChIKey is FDMSYCSZYOSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O4/c1-23-15-25(11-13-35(23)39-21-27-19-37-27)17-33-29-7-3-5-9-31(29)34(32-10-6-4-8-30(32)33)18-26-12-14-36(24(2)16-26)40-22-28-20-38-28/h3-16,27-28H,17-22H2,1-2H3.
What are the key properties of 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane?
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane has a molecular weight of 530.66 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 157341670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).