3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one

C27H28O5 — CID 89178493

IUPAC3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
SMILESC=C1CC(c2ccc(-c3ccc(OC(CCCC)C4CC(=C)C(=O)O4)cc3)cc2)OC1=O
InChIInChI=1S/C27H28O5/c1-4-5-6-23(25-16-18(3)27(29)32-25)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-15-17(2)26(28)31-24/h7-14,23-25H,2-6,15-16H2,1H3
InChIKeyFOTMHFVHSVKHIE-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.71
Rot. Bonds8

About 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one

3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one (PubChem CID 89178493) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
PubChem CID89178493
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
SMILESC=C1CC(c2ccc(-c3ccc(OC(CCCC)C4CC(=C)C(=O)O4)cc3)cc2)OC1=O
InChIInChI=1S/C27H28O5/c1-4-5-6-23(25-16-18(3)27(29)32-25)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-15-17(2)26(28)31-24/h7-14,23-25H,2-6,15-16H2,1H3
InChIKeyFOTMHFVHSVKHIE-UHFFFAOYSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
CID 88989982
5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one
CID 89178496
3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
CID 58085322
[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)octoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849544
2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane
CID 87427589
1-cyclopenta-2,4-dien-1-ylpentoxybenzene
CID 11986274
[4-[4-(1-prop-2-enoyloxybutoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)butoxy]cyclohexa-1,3-diene-1-carboxylate
CID 88849520
3-methylidene-5-(3-phenoxyphenyl)oxolan-2-one
CID 10754217
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione
CID 123622072

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one (CID 89178493) is 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one is C=C1CC(c2ccc(-c3ccc(OC(CCCC)C4CC(=C)C(=O)O4)cc3)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one?
The InChIKey is FOTMHFVHSVKHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-4-5-6-23(25-16-18(3)27(29)32-25)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-15-17(2)26(28)31-24/h7-14,23-25H,2-6,15-16H2,1H3.
What are the key properties of 3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one?
3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.71, 8 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-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one is sourced from PubChem (CID 89178493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).