[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone

C35H24ClN5O4 — CID 144722102

IUPAC[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone
SMILESCc1cc(-n2cc(C(=O)c3ccccc3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4cc(Cl)ccc4O)[nH]3)cc2c1
InChIInChI=1S/C35H24ClN5O4/c1-20-13-30(41-18-28(37-39-41)34(44)22-5-3-2-4-6-22)33(43)17-27(20)23-9-7-21-8-10-24(15-25(21)14-23)35(45)29-19-40(38-29)31-16-26(36)11-12-32(31)42/h2-19,38,42-43H,1H3
InChIKeyOORASQABLKRNDZ-UHFFFAOYSA-N
MW614.06 g/mol
LogP7.04
Rot. Bonds7

About [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone

[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone (PubChem CID 144722102) has the molecular formula C35H24ClN5O4 and a molecular weight of 614.06 g/mol. Its IUPAC name is [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone
PubChem CID144722102
Molecular FormulaC35H24ClN5O4
Molecular Weight614.06 g/mol
Exact Mass613.15
IUPAC Name[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone
SMILESCc1cc(-n2cc(C(=O)c3ccccc3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4cc(Cl)ccc4O)[nH]3)cc2c1
InChIInChI=1S/C35H24ClN5O4/c1-20-13-30(41-18-28(37-39-41)34(44)22-5-3-2-4-6-22)33(43)17-27(20)23-9-7-21-8-10-24(15-25(21)14-23)35(45)29-19-40(38-29)31-16-26(36)11-12-32(31)42/h2-19,38,42-43H,1H3
InChIKeyOORASQABLKRNDZ-UHFFFAOYSA-N
XLogP7.04
TPSA126.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone?
The IUPAC name of [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone (CID 144722102) is [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone is Cc1cc(-n2cc(C(=O)c3ccccc3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4cc(Cl)ccc4O)[nH]3)cc2c1.
What is the InChIKey of [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone?
The InChIKey is OORASQABLKRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN5O4/c1-20-13-30(41-18-28(37-39-41)34(44)22-5-3-2-4-6-22)33(43)17-27(20)23-9-7-21-8-10-24(15-25(21)14-23)35(45)29-19-40(38-29)31-16-26(36)11-12-32(31)42/h2-19,38,42-43H,1H3.
What are the key properties of [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone?
[1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone has a molecular weight of 614.06 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[7-[2-(5-chloro-2-hydroxyphenyl)-1H-diazete-4-carbonyl]naphthalen-2-yl]-2-hydroxy-5-methylphenyl]triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 144722102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).