[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone

C34H25N3O5 — CID 54252718

IUPAC[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone
SMILESCc1ccc(-n2nc3ccccc3n2)c(O)c1Cc1c(O)c(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C34H25N3O5/c1-20-16-17-29(37-35-27-14-8-9-15-28(27)36-37)34(42)23(20)18-26-32(40)24(30(38)21-10-4-2-5-11-21)19-25(33(26)41)31(39)22-12-6-3-7-13-22/h2-17,19,40-42H,18H2,1H3
InChIKeyQXXDXTZCBJNBDZ-UHFFFAOYSA-N
MW555.59 g/mol
LogP5.90
Rot. Bonds7

About [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone

[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone (PubChem CID 54252718) has the molecular formula C34H25N3O5 and a molecular weight of 555.59 g/mol. Its IUPAC name is [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone
PubChem CID54252718
Molecular FormulaC34H25N3O5
Molecular Weight555.59 g/mol
Exact Mass555.18
IUPAC Name[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone
SMILESCc1ccc(-n2nc3ccccc3n2)c(O)c1Cc1c(O)c(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C34H25N3O5/c1-20-16-17-29(37-35-27-14-8-9-15-28(27)36-37)34(42)23(20)18-26-32(40)24(30(38)21-10-4-2-5-11-21)19-25(33(26)41)31(39)22-12-6-3-7-13-22/h2-17,19,40-42H,18H2,1H3
InChIKeyQXXDXTZCBJNBDZ-UHFFFAOYSA-N
XLogP5.90
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167
2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 69340840
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one
CID 171059809
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
CID 23991142
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
[5-benzoyl-2,4-dihydroxy-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-phenylmethanone
CID 22461767
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone?
The IUPAC name of [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone (CID 54252718) is [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone?
The canonical SMILES for [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone is Cc1ccc(-n2nc3ccccc3n2)c(O)c1Cc1c(O)c(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone?
The InChIKey is QXXDXTZCBJNBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O5/c1-20-16-17-29(37-35-27-14-8-9-15-28(27)36-37)34(42)23(20)18-26-32(40)24(30(38)21-10-4-2-5-11-21)19-25(33(26)41)31(39)22-12-6-3-7-13-22/h2-17,19,40-42H,18H2,1H3.
What are the key properties of [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone?
[3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone has a molecular weight of 555.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(benzotriazol-2-yl)-2-hydroxy-6-methylphenyl]methyl]-5-benzoyl-2,4-dihydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 54252718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).