6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one

C29H29FO2 — CID 19864670

IUPAC6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one
SMILESCc1cc(C2=C(/C=C/C3CCCC(=O)O3)C3(CCCC3)C(c3ccccc3)=C2)ccc1F
InChIInChI=1S/C29H29FO2/c1-20-18-22(12-15-27(20)30)24-19-26(21-8-3-2-4-9-21)29(16-5-6-17-29)25(24)14-13-23-10-7-11-28(31)32-23/h2-4,8-9,12-15,18-19,23H,5-7,10-11,16-17H2,1H3/b14-13+
InChIKeyJSLXUJUWSCTWEH-BUHFOSPRSA-N
MW428.55 g/mol
LogP7.20
Rot. Bonds4

About 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one

6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one (PubChem CID 19864670) has the molecular formula C29H29FO2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one
PubChem CID19864670
Molecular FormulaC29H29FO2
Molecular Weight428.55 g/mol
Exact Mass428.22
IUPAC Name6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one
SMILESCc1cc(C2=C(/C=C/C3CCCC(=O)O3)C3(CCCC3)C(c3ccccc3)=C2)ccc1F
InChIInChI=1S/C29H29FO2/c1-20-18-22(12-15-27(20)30)24-19-26(21-8-3-2-4-9-21)29(16-5-6-17-29)25(24)14-13-23-10-7-11-28(31)32-23/h2-4,8-9,12-15,18-19,23H,5-7,10-11,16-17H2,1H3/b14-13+
InChIKeyJSLXUJUWSCTWEH-BUHFOSPRSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one?
The IUPAC name of 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one (CID 19864670) is 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one.
What is the SMILES notation for 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one?
The canonical SMILES for 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one is Cc1cc(C2=C(/C=C/C3CCCC(=O)O3)C3(CCCC3)C(c3ccccc3)=C2)ccc1F.
What is the InChIKey of 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one?
The InChIKey is JSLXUJUWSCTWEH-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H29FO2/c1-20-18-22(12-15-27(20)30)24-19-26(21-8-3-2-4-9-21)29(16-5-6-17-29)25(24)14-13-23-10-7-11-28(31)32-23/h2-4,8-9,12-15,18-19,23H,5-7,10-11,16-17H2,1H3/b14-13+.
What are the key properties of 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one?
6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one has a molecular weight of 428.55 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1-phenylspiro[4.4]nona-1,3-dien-4-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 19864670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).