3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol

C23H18ClN3O3 — CID 138503014

IUPAC3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol
SMILESOc1ccc(Cl)cc1/N=N/c1c(O)c(C(O)Nc2ccccc2)cc2ccccc12
InChIInChI=1S/C23H18ClN3O3/c24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16/h1-13,23,25,28-30H/b27-26+
InChIKeyQJMMMHRLNPGOSF-CYYJNZCTSA-N
MW419.87 g/mol
LogP6.42
Rot. Bonds5

About 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol

3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol (PubChem CID 138503014) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol
PubChem CID138503014
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol
SMILESOc1ccc(Cl)cc1/N=N/c1c(O)c(C(O)Nc2ccccc2)cc2ccccc12
InChIInChI=1S/C23H18ClN3O3/c24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16/h1-13,23,25,28-30H/b27-26+
InChIKeyQJMMMHRLNPGOSF-CYYJNZCTSA-N
XLogP6.42
TPSA97.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
1-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate
CID 136688245
3-(anilinooxymethyl)-1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 135962626
2,4-dichloro-6-[(5-chloro-2-hydroxyphenyl)diazenyl]phenol
CID 137077002
2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide
CID 135985589
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
sodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;hydron;1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 163360215
4-[(4-chlorophenyl)diazenyl]naphthalen-2-ol
CID 21238072
1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium
CID 170844479
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
4-[(2,4,6-trichlorophenyl)diazenyl]naphthalen-2-ol
CID 21238087
1-[(2,4-dichloro-6-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 135727362

Frequently Asked Questions

What is the IUPAC name of 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol?
The IUPAC name of 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol (CID 138503014) is 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol.
What is the SMILES notation for 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol?
The canonical SMILES for 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol is Oc1ccc(Cl)cc1/N=N/c1c(O)c(C(O)Nc2ccccc2)cc2ccccc12.
What is the InChIKey of 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol?
The InChIKey is QJMMMHRLNPGOSF-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16/h1-13,23,25,28-30H/b27-26+.
What are the key properties of 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol?
3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol has a molecular weight of 419.87 g/mol, XLogP of 6.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol is sourced from PubChem (CID 138503014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).