4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

C26H21Cl2N3O6S — CID 136855505

IUPAC4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCCOc1cc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)cc(C)c3Cl)c2O)ccc1Cl
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-37-22-12-16(8-9-20(22)27)29-26(33)19-11-15-6-4-5-7-18(15)24(25(19)32)31-30-21-13-17(38(34,35)36)10-14(2)23(21)28/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyVLUHRSGUTFVTRA-NVQSTNCTSA-N
MW574.44 g/mol
LogP7.47
Rot. Bonds7

About 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 136855505) has the molecular formula C26H21Cl2N3O6S and a molecular weight of 574.44 g/mol. Its IUPAC name is 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
PubChem CID136855505
Molecular FormulaC26H21Cl2N3O6S
Molecular Weight574.44 g/mol
Exact Mass573.05
IUPAC Name4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCCOc1cc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)cc(C)c3Cl)c2O)ccc1Cl
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-37-22-12-16(8-9-20(22)27)29-26(33)19-11-15-6-4-5-7-18(15)24(25(19)32)31-30-21-13-17(38(34,35)36)10-14(2)23(21)28/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyVLUHRSGUTFVTRA-NVQSTNCTSA-N
XLogP7.47
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856569
2-chloro-6-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855482
5-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855500
3-chloro-4-[[3-[(4-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855196
2-chloro-6-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136855359
4-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855386
6-chloro-3-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855368
2-chloro-6-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855362
4-chloro-5-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708215
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136708299
3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855375
3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855077

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (CID 136855505) is 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is CCOc1cc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)cc(C)c3Cl)c2O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is VLUHRSGUTFVTRA-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H21Cl2N3O6S/c1-3-37-22-12-16(8-9-20(22)27)29-26(33)19-11-15-6-4-5-7-18(15)24(25(19)32)31-30-21-13-17(38(34,35)36)10-14(2)23(21)28/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+.
What are the key properties of 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 574.44 g/mol, XLogP of 7.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 136855505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).