(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone

C62H56ClN9O8 — CID 144722099

IUPAC(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone
SMILESCC.CC.Cc1ccc(O)c(N(N)/C=C(\N)C(=O)c2ccc3ccccc3c2)c1.O=C(c1ccc2ccccc2c1)c1cn(-c2cc(Cl)ccc2O)[nH]1.O=C(c1ccc2ccccc2c1)c1cn(-c2ccc([N+](=O)[O-])cc2O)nn1
InChIInChI=1S/C20H19N3O2.C19H13ClN2O2.C19H12N4O4.2C2H6/c1-13-6-9-19(24)18(10-13)23(22)12-17(21)20(25)16-8-7-14-4-2-3-5-15(14)11-16;20-15-7-8-18(23)17(10-15)22-11-16(21-22)19(24)14-6-5-12-3-1-2-4-13(12)9-14;24-18-10-15(23(26)27)7-8-17(18)22-11-16(20-21-22)19(25)14-6-5-12-3-1-2-4-13(12)9-14;2*1-2/h2-12,24H,21-22H2,1H3;1-11,21,23H;1-11,24H;2*1-2H3/b17-12-;;;;
InChIKeyLJHIUKYXHJGIAC-MRSAJUNMSA-N
MW1090.64 g/mol
LogP13.08
Rot. Bonds11

About (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone

(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone (PubChem CID 144722099) has the molecular formula C62H56ClN9O8 and a molecular weight of 1090.64 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone
PubChem CID144722099
Molecular FormulaC62H56ClN9O8
Molecular Weight1090.64 g/mol
Exact Mass1089.39
IUPAC Name(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone
SMILESCC.CC.Cc1ccc(O)c(N(N)/C=C(\N)C(=O)c2ccc3ccccc3c2)c1.O=C(c1ccc2ccccc2c1)c1cn(-c2cc(Cl)ccc2O)[nH]1.O=C(c1ccc2ccccc2c1)c1cn(-c2ccc([N+](=O)[O-])cc2O)nn1
InChIInChI=1S/C20H19N3O2.C19H13ClN2O2.C19H12N4O4.2C2H6/c1-13-6-9-19(24)18(10-13)23(22)12-17(21)20(25)16-8-7-14-4-2-3-5-15(14)11-16;20-15-7-8-18(23)17(10-15)22-11-16(21-22)19(24)14-6-5-12-3-1-2-4-13(12)9-14;24-18-10-15(23(26)27)7-8-17(18)22-11-16(20-21-22)19(25)14-6-5-12-3-1-2-4-13(12)9-14;2*1-2/h2-12,24H,21-22H2,1H3;1-11,21,23H;1-11,24H;2*1-2H3/b17-12-;;;;
InChIKeyLJHIUKYXHJGIAC-MRSAJUNMSA-N
XLogP13.08
TPSA261.75 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.64
LogP ≤ 513.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone?
The IUPAC name of (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone (CID 144722099) is (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone is CC.CC.Cc1ccc(O)c(N(N)/C=C(\N)C(=O)c2ccc3ccccc3c2)c1.O=C(c1ccc2ccccc2c1)c1cn(-c2cc(Cl)ccc2O)[nH]1.O=C(c1ccc2ccccc2c1)c1cn(-c2ccc([N+](=O)[O-])cc2O)nn1.
What is the InChIKey of (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone?
The InChIKey is LJHIUKYXHJGIAC-MRSAJUNMSA-N. The full InChI is InChI=1S/C20H19N3O2.C19H13ClN2O2.C19H12N4O4.2C2H6/c1-13-6-9-19(24)18(10-13)23(22)12-17(21)20(25)16-8-7-14-4-2-3-5-15(14)11-16;20-15-7-8-18(23)17(10-15)22-11-16(21-22)19(24)14-6-5-12-3-1-2-4-13(12)9-14;24-18-10-15(23(26)27)7-8-17(18)22-11-16(20-21-22)19(25)14-6-5-12-3-1-2-4-13(12)9-14;2*1-2/h2-12,24H,21-22H2,1H3;1-11,21,23H;1-11,24H;2*1-2H3/b17-12-;;;;.
What are the key properties of (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone?
(Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone has a molecular weight of 1090.64 g/mol, XLogP of 13.08, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-2-hydroxy-5-methylanilino)-1-naphthalen-2-ylprop-2-en-1-one;[2-(5-chloro-2-hydroxyphenyl)-1H-diazet-4-yl]-naphthalen-2-ylmethanone;ethane;[1-(2-hydroxy-4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 144722099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).