3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate

C29H23N3O6 — CID 164680647

IUPAC3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C29H23N3O6/c1-35-28(33)22-16-23(29(34)38-32-25-15-9-8-14-24(25)30-31-32)27(37-19-21-12-6-3-7-13-21)26(17-22)36-18-20-10-4-2-5-11-20/h2-17H,18-19H2,1H3
InChIKeyLHDIOMNTRJVQPW-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.64
Rot. Bonds9

About 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate

3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate (PubChem CID 164680647) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate
PubChem CID164680647
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C29H23N3O6/c1-35-28(33)22-16-23(29(34)38-32-25-15-9-8-14-24(25)30-31-32)27(37-19-21-12-6-3-7-13-21)26(17-22)36-18-20-10-4-2-5-11-20/h2-17H,18-19H2,1H3
InChIKeyLHDIOMNTRJVQPW-UHFFFAOYSA-N
XLogP4.64
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
2-(Benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate
CID 127034878
Benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate
CID 53317931
3-(Benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
CID 127035075
Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476
Benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
CID 118460255
Benzotriazol-1-yl 3,4-dimethoxybenzoate
CID 139062591
Benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate
CID 164680648
Benzotriazol-1-yl 4-[4-(4-ethoxyphenyl)phenyl]benzoate
CID 176439081
2-(1H-1,2,3-benzotriazol-5-yl)-7,8-dimethoxy-4H-chromen-4-one
CID 9966981
1H-benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxol-5-carboxylate
CID 11590178

Frequently Asked Questions

What is the IUPAC name of 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate (CID 164680647) is 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)On2nnc3ccccc32)c1.
What is the InChIKey of 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate?
The InChIKey is LHDIOMNTRJVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-35-28(33)22-16-23(29(34)38-32-25-15-9-8-14-24(25)30-31-32)27(37-19-21-12-6-3-7-13-21)26(17-22)36-18-20-10-4-2-5-11-20/h2-17H,18-19H2,1H3.
What are the key properties of 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate?
3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate has a molecular weight of 509.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(benzotriazol-1-yl) 1-O-methyl 4,5-bis(phenylmethoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 164680647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).