1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene

C30H26F4O — CID 70935174

IUPAC1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene
SMILESCCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(OCC)c(F)c3F)c3ccccc23)cc1
InChIInChI=1S/C30H26F4O/c1-3-5-8-19-11-13-20(14-12-19)21-15-16-24(23-10-7-6-9-22(21)23)27(31)28(32)25-17-18-26(35-4-2)30(34)29(25)33/h6-7,9-18H,3-5,8H2,1-2H3/b28-27+
InChIKeyIGHWSMMDDQMRBT-BYYHNAKLSA-N
MW478.53 g/mol
LogP9.29
Rot. Bonds8

About 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene

1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene (PubChem CID 70935174) has the molecular formula C30H26F4O and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene
PubChem CID70935174
Molecular FormulaC30H26F4O
Molecular Weight478.53 g/mol
Exact Mass478.19
IUPAC Name1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene
SMILESCCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(OCC)c(F)c3F)c3ccccc23)cc1
InChIInChI=1S/C30H26F4O/c1-3-5-8-19-11-13-20(14-12-19)21-15-16-24(23-10-7-6-9-22(21)23)27(31)28(32)25-17-18-26(35-4-2)30(34)29(25)33/h6-7,9-18H,3-5,8H2,1-2H3/b28-27+
InChIKeyIGHWSMMDDQMRBT-BYYHNAKLSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
CID 77486558
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-ethoxy-2,3-difluoro-4-[4-(4-fluoropent-3-enyl)phenyl]benzene
CID 118320446
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-(4-butylphenyl)-3,4-difluoro-2-methoxybenzene
CID 141109790
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
[5-(4-butylphenyl)naphthalen-1-yl]methanol
CID 154221033
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene?
The IUPAC name of 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene (CID 70935174) is 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene.
What is the SMILES notation for 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene?
The canonical SMILES for 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene is CCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(OCC)c(F)c3F)c3ccccc23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene?
The InChIKey is IGHWSMMDDQMRBT-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H26F4O/c1-3-5-8-19-11-13-20(14-12-19)21-15-16-24(23-10-7-6-9-22(21)23)27(31)28(32)25-17-18-26(35-4-2)30(34)29(25)33/h6-7,9-18H,3-5,8H2,1-2H3/b28-27+.
What are the key properties of 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene?
1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene has a molecular weight of 478.53 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-[(E)-2-(4-ethoxy-2,3-difluorophenyl)-1,2-difluoroethenyl]naphthalene is sourced from PubChem (CID 70935174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).