4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol

C32H41FO2 — CID 135247842

IUPAC4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol
SMILESCCCCCCCc1cc(-c2ccc(-c3ccc(O)c(CCCCCCC)c3)c(F)c2)ccc1O
InChIInChI=1S/C32H41FO2/c1-3-5-7-9-11-13-27-21-24(16-19-31(27)34)25-15-18-29(30(33)23-25)26-17-20-32(35)28(22-26)14-12-10-8-6-4-2/h15-23,34-35H,3-14H2,1-2H3
InChIKeyGULJCQBPMUIVIB-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.60
Rot. Bonds14

About 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol

4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol (PubChem CID 135247842) has the molecular formula C32H41FO2 and a molecular weight of 476.68 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol.

Molecular Properties

Compound Name4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol
PubChem CID135247842
Molecular FormulaC32H41FO2
Molecular Weight476.68 g/mol
Exact Mass476.31
IUPAC Name4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol
SMILESCCCCCCCc1cc(-c2ccc(-c3ccc(O)c(CCCCCCC)c3)c(F)c2)ccc1O
InChIInChI=1S/C32H41FO2/c1-3-5-7-9-11-13-27-21-24(16-19-31(27)34)25-15-18-29(30(33)23-25)26-17-20-32(35)28(22-26)14-12-10-8-6-4-2/h15-23,34-35H,3-14H2,1-2H3
InChIKeyGULJCQBPMUIVIB-UHFFFAOYSA-N
XLogP9.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
4-(2,4-difluorophenyl)-2-ethylphenol
CID 59810220
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-tridecylbenzene-1,4-diol
CID 19033717
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
CID 70568956
CID 70568956
CID 70369806
CID 70369806
sodium 2-dodecylbenzene-1,4-diol
CID 23460783

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol?
The IUPAC name of 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol (CID 135247842) is 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol.
What is the SMILES notation for 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol?
The canonical SMILES for 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol is CCCCCCCc1cc(-c2ccc(-c3ccc(O)c(CCCCCCC)c3)c(F)c2)ccc1O.
What is the InChIKey of 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol?
The InChIKey is GULJCQBPMUIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FO2/c1-3-5-7-9-11-13-27-21-24(16-19-31(27)34)25-15-18-29(30(33)23-25)26-17-20-32(35)28(22-26)14-12-10-8-6-4-2/h15-23,34-35H,3-14H2,1-2H3.
What are the key properties of 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol?
4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol has a molecular weight of 476.68 g/mol, XLogP of 9.60, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol is sourced from PubChem (CID 135247842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).