(2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene

C26H29F3O — CID 144733999

About (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene

(2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene (PubChem CID 144733999) has the molecular formula C26H29F3O and a molecular weight of 414.51 g/mol. Its IUPAC name is (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene.

Molecular Properties

• Compound Name: (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene
• PubChem CID: 144733999
• Molecular Formula: C26H29F3O
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.22
• IUPAC Name: (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene
• SMILES: C=C(CC)/C(F)=C1/Oc2c(cc(/C=C/C3CC=C(CCC)CC3)c(F)c2F)CC1=C
• InChI: InChI=1S/C26H29F3O/c1-5-7-18-8-10-19(11-9-18)12-13-20-15-21-14-17(4)25(22(27)16(3)6-2)30-26(21)24(29)23(20)28/h8,12-13,15,19H,3-7,9-11,14H2,1-2H3/b13-12+,25-22-
• InChIKey: QPIOTUXKSSRARH-FWBPMRJXSA-N
• XLogP: 8.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene?

The IUPAC name of (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene (CID 144733999) is (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene.

What is the SMILES notation for (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene?

The canonical SMILES for (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene is C=C(CC)/C(F)=C1/Oc2c(cc(/C=C/C3CC=C(CCC)CC3)c(F)c2F)CC1=C.

What is the InChIKey of (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene?

The InChIKey is QPIOTUXKSSRARH-FWBPMRJXSA-N. The full InChI is InChI=1S/C26H29F3O/c1-5-7-18-8-10-19(11-9-18)12-13-20-15-21-14-17(4)25(22(27)16(3)6-2)30-26(21)24(29)23(20)28/h8,12-13,15,19H,3-7,9-11,14H2,1-2H3/b13-12+,25-22-.

What are the key properties of (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene?

(2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene has a molecular weight of 414.51 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-7,8-difluoro-2-(1-fluoro-2-methylidenebutylidene)-3-methylidene-6-[(E)-2-(4-propylcyclohex-3-en-1-yl)ethenyl]-4H-chromene is sourced from PubChem (CID 144733999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).