3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one

C25H22O5 — CID 121308991

IUPAC3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one
SMILESC=C1CC(Cc2ccc(C(=O)c3ccc(CC4CC(=C)C(=O)O4)cc3)cc2)OC1=O
InChIInChI=1S/C25H22O5/c1-15-11-21(29-24(15)27)13-17-3-7-19(8-4-17)23(26)20-9-5-18(6-10-20)14-22-12-16(2)25(28)30-22/h3-10,21-22H,1-2,11-14H2
InChIKeyWSAHSUDGBSPEHB-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.75
Rot. Bonds6

About 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one

3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one (PubChem CID 121308991) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one
PubChem CID121308991
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one
SMILESC=C1CC(Cc2ccc(C(=O)c3ccc(CC4CC(=C)C(=O)O4)cc3)cc2)OC1=O
InChIInChI=1S/C25H22O5/c1-15-11-21(29-24(15)27)13-17-3-7-19(8-4-17)23(26)20-9-5-18(6-10-20)14-22-12-16(2)25(28)30-22/h3-10,21-22H,1-2,11-14H2
InChIKeyWSAHSUDGBSPEHB-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one with MolForge

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Related Compounds

3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one
CID 118582281
(5S)-5-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 5325916
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one
CID 19378098
bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
CID 22123760
3-methylidene-5-(methylsulfanylmethyl)oxolan-2-one
CID 19378131
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
methoxymethyl 2-(4-methylidene-5-oxooxolan-2-yl)acetate
CID 130375952
5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
CID 19378154
(4-methylidene-5-oxooxolan-2-yl)methyl 2-methoxyacetate
CID 130379761
2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
3-methylidene-5-pentyloxolan-2-one
CID 10583238

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one (CID 121308991) is 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one is C=C1CC(Cc2ccc(C(=O)c3ccc(CC4CC(=C)C(=O)O4)cc3)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one?
The InChIKey is WSAHSUDGBSPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-15-11-21(29-24(15)27)13-17-3-7-19(8-4-17)23(26)20-9-5-18(6-10-20)14-22-12-16(2)25(28)30-22/h3-10,21-22H,1-2,11-14H2.
What are the key properties of 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one?
3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one has a molecular weight of 402.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one is sourced from PubChem (CID 121308991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).