4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol

C33H44O2 — CID 174287506

IUPAC4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
SMILESCCCCCCCc1cc(O)c(-c2ccc(OC)cc2)c(-c2ccccc2)c1CCCCCCC
InChIInChI=1S/C33H44O2/c1-4-6-8-10-13-19-28-25-31(34)33(27-21-23-29(35-3)24-22-27)32(26-17-14-12-15-18-26)30(28)20-16-11-9-7-5-2/h12,14-15,17-18,21-25,34H,4-11,13,16,19-20H2,1-3H3
InChIKeySKXSPJTXLACMDW-UHFFFAOYSA-N
MW472.71 g/mol
LogP9.76
Rot. Bonds15

About 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol

4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol (PubChem CID 174287506) has the molecular formula C33H44O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol.

Molecular Properties

Compound Name4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
PubChem CID174287506
Molecular FormulaC33H44O2
Molecular Weight472.71 g/mol
Exact Mass472.33
IUPAC Name4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
SMILESCCCCCCCc1cc(O)c(-c2ccc(OC)cc2)c(-c2ccccc2)c1CCCCCCC
InChIInChI=1S/C33H44O2/c1-4-6-8-10-13-19-28-25-31(34)33(27-21-23-29(35-3)24-22-27)32(26-17-14-12-15-18-26)30(28)20-16-11-9-7-5-2/h12,14-15,17-18,21-25,34H,4-11,13,16,19-20H2,1-3H3
InChIKeySKXSPJTXLACMDW-UHFFFAOYSA-N
XLogP9.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 59.76
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

4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
(4,5-dibutyl-2-nonyl-3-phenylphenyl) dihydrogen phosphite
CID 88767163
3-decyl-4-ethyl-2-phenylphenol
CID 66867433
4-benzyl-5-butyl-3-methyl-2-phenylphenol
CID 10359307
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
3-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene
CID 101072819
1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene
CID 19107920
2,3,4,5-tetradodecylphenol
CID 21465809
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
7-methoxy-3,4-diphenylnaphthalen-2-ol
CID 170563506

Frequently Asked Questions

What is the IUPAC name of 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol?
The IUPAC name of 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol (CID 174287506) is 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol.
What is the SMILES notation for 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol?
The canonical SMILES for 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol is CCCCCCCc1cc(O)c(-c2ccc(OC)cc2)c(-c2ccccc2)c1CCCCCCC.
What is the InChIKey of 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol?
The InChIKey is SKXSPJTXLACMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O2/c1-4-6-8-10-13-19-28-25-31(34)33(27-21-23-29(35-3)24-22-27)32(26-17-14-12-15-18-26)30(28)20-16-11-9-7-5-2/h12,14-15,17-18,21-25,34H,4-11,13,16,19-20H2,1-3H3.
What are the key properties of 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol?
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol has a molecular weight of 472.71 g/mol, XLogP of 9.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol is sourced from PubChem (CID 174287506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).