4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol

C30H34F2O2 — CID 70260854

IUPAC4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H34F2O2/c1-3-4-8-21-34-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-19-20-28(30(32)29(27)31)25-15-17-26(33)18-16-25/h7,10-20,22,33H,3-6,8-9,21H2,1-2H3/b10-7+
InChIKeyWCCDIWLSSNPJQK-JXMROGBWSA-N
MW464.60 g/mol
LogP8.78
Rot. Bonds12

About 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol

4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol (PubChem CID 70260854) has the molecular formula C30H34F2O2 and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
PubChem CID70260854
Molecular FormulaC30H34F2O2
Molecular Weight464.60 g/mol
Exact Mass464.25
IUPAC Name4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H34F2O2/c1-3-4-8-21-34-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-19-20-28(30(32)29(27)31)25-15-17-26(33)18-16-25/h7,10-20,22,33H,3-6,8-9,21H2,1-2H3/b10-7+
InChIKeyWCCDIWLSSNPJQK-JXMROGBWSA-N
XLogP8.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70262779
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol?
The IUPAC name of 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol (CID 70260854) is 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol?
The canonical SMILES for 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol is CCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1.
What is the InChIKey of 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol?
The InChIKey is WCCDIWLSSNPJQK-JXMROGBWSA-N. The full InChI is InChI=1S/C30H34F2O2/c1-3-4-8-21-34-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-19-20-28(30(32)29(27)31)25-15-17-26(33)18-16-25/h7,10-20,22,33H,3-6,8-9,21H2,1-2H3/b10-7+.
What are the key properties of 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol?
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol has a molecular weight of 464.60 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol is sourced from PubChem (CID 70260854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).