benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate

C30H27N3O3 — CID 11167476

IUPACbenzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C30H27N3O3/c1-2-3-6-21-35-27-19-17-25(18-20-27)23-11-9-22(10-12-23)24-13-15-26(16-14-24)30(34)36-33-29-8-5-4-7-28(29)31-32-33/h4-5,7-20H,2-3,6,21H2,1H3
InChIKeyOHSCABODZMDLKY-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.60
Rot. Bonds9

About benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate

benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate (PubChem CID 11167476) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
PubChem CID11167476
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Namebenzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C30H27N3O3/c1-2-3-6-21-35-27-19-17-25(18-20-27)23-11-9-22(10-12-23)24-13-15-26(16-14-24)30(34)36-33-29-8-5-4-7-28(29)31-32-33/h4-5,7-20H,2-3,6,21H2,1H3
InChIKeyOHSCABODZMDLKY-UHFFFAOYSA-N
XLogP6.60
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
Methyl 4-(benzotriazol-1-yloxymethyl)benzoate
CID 2480174
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one
CID 67689553
Benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
CID 118460255
Benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate
CID 142716206
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate
CID 576815
[2-(Benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate
CID 2066075
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-methylbenzoate
CID 749890
3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate
CID 164680647
Benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate
CID 164680648

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate (CID 11167476) is benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate?
The InChIKey is OHSCABODZMDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-2-3-6-21-35-27-19-17-25(18-20-27)23-11-9-22(10-12-23)24-13-15-26(16-14-24)30(34)36-33-29-8-5-4-7-28(29)31-32-33/h4-5,7-20H,2-3,6,21H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate?
benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate has a molecular weight of 477.56 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 11167476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).