2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid

C52H60N6O6 — CID 66765632

IUPAC2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
SMILESCCCCCCCCc1cc(CCc2c(C(=O)O)ccc(C(=O)O)c2CCc2cc(CCCCCCCC)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C52H60N6O6/c1-3-5-7-9-11-13-19-37-31-35(33-47(49(37)59)57-53-43-21-15-16-22-44(43)54-57)25-27-39-40(42(52(63)64)30-29-41(39)51(61)62)28-26-36-32-38(20-14-12-10-8-6-4-2)50(60)48(34-36)58-55-45-23-17-18-24-46(45)56-58/h15-18,21-24,29-34,59-60H,3-14,19-20,25-28H2,1-2H3,(H,61,62)(H,63,64)
InChIKeyUKPRRVBNJPZJJT-UHFFFAOYSA-N
MW865.09 g/mol
LogP11.34
Rot. Bonds24

About 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid

2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid (PubChem CID 66765632) has the molecular formula C52H60N6O6 and a molecular weight of 865.09 g/mol. Its IUPAC name is 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid.

Molecular Properties

Compound Name2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
PubChem CID66765632
Molecular FormulaC52H60N6O6
Molecular Weight865.09 g/mol
Exact Mass864.46
IUPAC Name2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
SMILESCCCCCCCCc1cc(CCc2c(C(=O)O)ccc(C(=O)O)c2CCc2cc(CCCCCCCC)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C52H60N6O6/c1-3-5-7-9-11-13-19-37-31-35(33-47(49(37)59)57-53-43-21-15-16-22-44(43)54-57)25-27-39-40(42(52(63)64)30-29-41(39)51(61)62)28-26-36-32-38(20-14-12-10-8-6-4-2)50(60)48(34-36)58-55-45-23-17-18-24-46(45)56-58/h15-18,21-24,29-34,59-60H,3-14,19-20,25-28H2,1-2H3,(H,61,62)(H,63,64)
InChIKeyUKPRRVBNJPZJJT-UHFFFAOYSA-N
XLogP11.34
TPSA176.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid?
The IUPAC name of 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid (CID 66765632) is 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid.
What is the SMILES notation for 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid?
The canonical SMILES for 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid is CCCCCCCCc1cc(CCc2c(C(=O)O)ccc(C(=O)O)c2CCc2cc(CCCCCCCC)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid?
The InChIKey is UKPRRVBNJPZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O6/c1-3-5-7-9-11-13-19-37-31-35(33-47(49(37)59)57-53-43-21-15-16-22-44(43)54-57)25-27-39-40(42(52(63)64)30-29-41(39)51(61)62)28-26-36-32-38(20-14-12-10-8-6-4-2)50(60)48(34-36)58-55-45-23-17-18-24-46(45)56-58/h15-18,21-24,29-34,59-60H,3-14,19-20,25-28H2,1-2H3,(H,61,62)(H,63,64).
What are the key properties of 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid?
2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid has a molecular weight of 865.09 g/mol, XLogP of 11.34, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid is sourced from PubChem (CID 66765632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).