1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene

C35H41F3O — CID 89045980

IUPAC1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene
SMILESC=CCC(CCCCC)CCC(C)c1ccc(-c2ccc(-c3ccc(O/C=C\CC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C35H41F3O/c1-5-8-10-12-26(11-7-3)14-13-25(4)29-19-20-30(32(36)24-29)27-15-17-28(18-16-27)31-21-22-33(35(38)34(31)37)39-23-9-6-2/h7,9,15-26H,3,5-6,8,10-14H2,1-2,4H3/b23-9-
InChIKeyOAHGTDIWOCDWNL-AQHIEDMUSA-N
MW534.71 g/mol
LogP11.40
Rot. Bonds15

About 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene

1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene (PubChem CID 89045980) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene
PubChem CID89045980
Molecular FormulaC35H41F3O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene
SMILESC=CCC(CCCCC)CCC(C)c1ccc(-c2ccc(-c3ccc(O/C=C\CC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C35H41F3O/c1-5-8-10-12-26(11-7-3)14-13-25(4)29-19-20-30(32(36)24-29)27-15-17-28(18-16-27)31-21-22-33(35(38)34(31)37)39-23-9-6-2/h7,9,15-26H,3,5-6,8,10-14H2,1-2,4H3/b23-9-
InChIKeyOAHGTDIWOCDWNL-AQHIEDMUSA-N
XLogP11.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[4-[(Z)-but-1-enoxy]-2,3-difluorophenyl]phenyl]-3-fluorophenyl]-2-hexyl-1,3-dioxane
CID 67736323
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
CID 77343500
1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345751
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 162555824
2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene
CID 174411848
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene
CID 145066060
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene?
The IUPAC name of 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene (CID 89045980) is 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene?
The canonical SMILES for 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene is C=CCC(CCCCC)CCC(C)c1ccc(-c2ccc(-c3ccc(O/C=C\CC)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene?
The InChIKey is OAHGTDIWOCDWNL-AQHIEDMUSA-N. The full InChI is InChI=1S/C35H41F3O/c1-5-8-10-12-26(11-7-3)14-13-25(4)29-19-20-30(32(36)24-29)27-15-17-28(18-16-27)31-21-22-33(35(38)34(31)37)39-23-9-6-2/h7,9,15-26H,3,5-6,8,10-14H2,1-2,4H3/b23-9-.
What are the key properties of 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene?
1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene has a molecular weight of 534.71 g/mol, XLogP of 11.40, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 89045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).