3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol

C36H50O4 — CID 20510455

IUPAC3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(-c3ccccc3)cc(O)c2C(C)O)cc1
InChIInChI=1S/C36H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-40-31-24-22-30(23-25-31)35-34(28(2)37)33(38)27-32(36(35)39)29-20-17-16-18-21-29/h16-18,20-25,27-28,37-39H,3-15,19,26H2,1-2H3
InChIKeyCUSCLTYQACPQCS-UHFFFAOYSA-N
MW546.79 g/mol
LogP10.35
Rot. Bonds19

About 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol

3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol (PubChem CID 20510455) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol.

Molecular Properties

Compound Name3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol
PubChem CID20510455
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(-c3ccccc3)cc(O)c2C(C)O)cc1
InChIInChI=1S/C36H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-40-31-24-22-30(23-25-31)35-34(28(2)37)33(38)27-32(36(35)39)29-20-17-16-18-21-29/h16-18,20-25,27-28,37-39H,3-15,19,26H2,1-2H3
InChIKeyCUSCLTYQACPQCS-UHFFFAOYSA-N
XLogP10.35
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol
CID 20510459
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
5-butoxy-2-phenylphenol
CID 70451587
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol?
The IUPAC name of 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol (CID 20510455) is 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol.
What is the SMILES notation for 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol?
The canonical SMILES for 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol is CCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(-c3ccccc3)cc(O)c2C(C)O)cc1.
What is the InChIKey of 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol?
The InChIKey is CUSCLTYQACPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-40-31-24-22-30(23-25-31)35-34(28(2)37)33(38)27-32(36(35)39)29-20-17-16-18-21-29/h16-18,20-25,27-28,37-39H,3-15,19,26H2,1-2H3.
What are the key properties of 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol?
3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol has a molecular weight of 546.79 g/mol, XLogP of 10.35, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol is sourced from PubChem (CID 20510455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).