6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene

C26H25F3O2 — CID 139863150

IUPAC6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
SMILESCC=CCOc1ccc2c(F)c(-c3ccc(CC/C=C/C)cc3)c(OC(F)F)cc2c1
InChIInChI=1S/C26H25F3O2/c1-3-5-7-8-18-9-11-19(12-10-18)24-23(31-26(28)29)17-20-16-21(30-15-6-4-2)13-14-22(20)25(24)27/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3/b5-3+,6-4?
InChIKeyFNEMAIPNGBDGPC-UHMKDZKBSA-N
MW426.48 g/mol
LogP7.71
Rot. Bonds9

About 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene

6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene (PubChem CID 139863150) has the molecular formula C26H25F3O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene.

Molecular Properties

Compound Name6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
PubChem CID139863150
Molecular FormulaC26H25F3O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
SMILESCC=CCOc1ccc2c(F)c(-c3ccc(CC/C=C/C)cc3)c(OC(F)F)cc2c1
InChIInChI=1S/C26H25F3O2/c1-3-5-7-8-18-9-11-19(12-10-18)24-23(31-26(28)29)17-20-16-21(30-15-6-4-2)13-14-22(20)25(24)27/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3/b5-3+,6-4?
InChIKeyFNEMAIPNGBDGPC-UHMKDZKBSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
CID 139863466
3-(difluoromethoxy)-1-fluoro-2-(4-prop-2-enoxyphenyl)-6-[(E)-prop-1-enyl]naphthalene
CID 139861326
3-(difluoromethoxy)-6-ethoxy-2-(4-ethylphenyl)-1-fluoronaphthalene
CID 139862827
3-(difluoromethoxy)-6-ethyl-1-fluoro-2-(4-prop-2-enoxyphenyl)naphthalene
CID 139863838
3-(difluoromethoxy)-2-(4-ethylphenyl)-1-fluoro-6-[(E)-prop-1-enyl]naphthalene
CID 139860896
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene
CID 139861606
3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
CID 139862639
2-(difluoromethoxy)-6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoronaphthalene
CID 139855298
6-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-2-prop-2-enoxynaphthalene
CID 139861394
2-but-2-enoxy-6-(4-but-3-enylphenyl)-1-fluoronaphthalene
CID 139863269
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139872846

Frequently Asked Questions

What is the IUPAC name of 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The IUPAC name of 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene (CID 139863150) is 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene.
What is the SMILES notation for 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The canonical SMILES for 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene is CC=CCOc1ccc2c(F)c(-c3ccc(CC/C=C/C)cc3)c(OC(F)F)cc2c1.
What is the InChIKey of 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The InChIKey is FNEMAIPNGBDGPC-UHMKDZKBSA-N. The full InChI is InChI=1S/C26H25F3O2/c1-3-5-7-8-18-9-11-19(12-10-18)24-23(31-26(28)29)17-20-16-21(30-15-6-4-2)13-14-22(20)25(24)27/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3/b5-3+,6-4?.
What are the key properties of 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene has a molecular weight of 426.48 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene is sourced from PubChem (CID 139863150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).