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

C25H24O4 — CID 118582281

IUPAC3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one
SMILESC=C1CC(Cc2ccc(-c3ccc(CC4CC(=C)C(=O)O4)c(C)c3)cc2)OC1=O
InChIInChI=1S/C25H24O4/c1-15-10-21(9-8-20(15)14-23-12-17(3)25(27)29-23)19-6-4-18(5-7-19)13-22-11-16(2)24(26)28-22/h4-10,22-23H,2-3,11-14H2,1H3
InChIKeyMHOOCZAZULWTSH-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.49
Rot. Bonds5

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

3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one (PubChem CID 118582281) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one
PubChem CID118582281
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one
SMILESC=C1CC(Cc2ccc(-c3ccc(CC4CC(=C)C(=O)O4)c(C)c3)cc2)OC1=O
InChIInChI=1S/C25H24O4/c1-15-10-21(9-8-20(15)14-23-12-17(3)25(27)29-23)19-6-4-18(5-7-19)13-22-11-16(2)24(26)28-22/h4-10,22-23H,2-3,11-14H2,1H3
InChIKeyMHOOCZAZULWTSH-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one (CID 118582281) is 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one is C=C1CC(Cc2ccc(-c3ccc(CC4CC(=C)C(=O)O4)c(C)c3)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one?
The InChIKey is MHOOCZAZULWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-15-10-21(9-8-20(15)14-23-12-17(3)25(27)29-23)19-6-4-18(5-7-19)13-22-11-16(2)24(26)28-22/h4-10,22-23H,2-3,11-14H2,1H3.
What are the key properties of 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one?
3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[[4-[3-methyl-4-[(4-methylidene-5-oxooxolan-2-yl)methyl]phenyl]phenyl]methyl]oxolan-2-one is sourced from PubChem (CID 118582281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).