2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone

C41H33N3O7 — CID 69340840

IUPAC2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OC.Oc1ccccc1-n1nc2ccccc2n1
InChIInChI=1S/C29H24O6.C12H9N3O/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19;16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h3-12,14-17,30-31H,13H2,1-2H3;1-8,16H
InChIKeyLTCLZYGQOVXQFP-UHFFFAOYSA-N
MW679.73 g/mol
LogP7.29
Rot. Bonds9

About 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone

2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone (PubChem CID 69340840) has the molecular formula C41H33N3O7 and a molecular weight of 679.73 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
PubChem CID69340840
Molecular FormulaC41H33N3O7
Molecular Weight679.73 g/mol
Exact Mass679.23
IUPAC Name2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OC.Oc1ccccc1-n1nc2ccccc2n1
InChIInChI=1S/C29H24O6.C12H9N3O/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19;16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h3-12,14-17,30-31H,13H2,1-2H3;1-8,16H
InChIKeyLTCLZYGQOVXQFP-UHFFFAOYSA-N
XLogP7.29
TPSA144.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The IUPAC name of 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone (CID 69340840) is 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone is COc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OC.Oc1ccccc1-n1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The InChIKey is LTCLZYGQOVXQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6.C12H9N3O/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19;16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h3-12,14-17,30-31H,13H2,1-2H3;1-8,16H.
What are the key properties of 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone has a molecular weight of 679.73 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone is sourced from PubChem (CID 69340840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).