(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate

C25H20O6 — CID 89353868

IUPAC(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC1c2cc(OC=O)ccc2-c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc21
InChIInChI=1S/C25H20O6/c1-15-23-10-18(30-14-26)6-8-21(23)22-9-7-19(11-24(15)22)31-25(27)16-2-4-17(5-3-16)28-12-20-13-29-20/h2-11,14-15,20H,12-13H2,1H3
InChIKeyXKSFWOXBKLSGMP-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.35
Rot. Bonds7

About (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate

(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 89353868) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID89353868
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC1c2cc(OC=O)ccc2-c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc21
InChIInChI=1S/C25H20O6/c1-15-23-10-18(30-14-26)6-8-21(23)22-9-7-19(11-24(15)22)31-25(27)16-2-4-17(5-3-16)28-12-20-13-29-20/h2-11,14-15,20H,12-13H2,1H3
InChIKeyXKSFWOXBKLSGMP-UHFFFAOYSA-N
XLogP4.35
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 21044886

Frequently Asked Questions

What is the IUPAC name of (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate (CID 89353868) is (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate is CC1c2cc(OC=O)ccc2-c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc21.
What is the InChIKey of (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is XKSFWOXBKLSGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-15-23-10-18(30-14-26)6-8-21(23)22-9-7-19(11-24(15)22)31-25(27)16-2-4-17(5-3-16)28-12-20-13-29-20/h2-11,14-15,20H,12-13H2,1H3.
What are the key properties of (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate?
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 416.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 89353868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).