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

C27H24ClN3O6S — CID 136708459

IUPAC4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
SMILESCCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(Cl)c3CC)c2O)c1
InChIInChI=1S/C27H24ClN3O6S/c1-3-19-22(28)12-13-23(38(34,35)36)24(19)30-31-25-20-11-6-5-8-16(20)14-21(26(25)32)27(33)29-17-9-7-10-18(15-17)37-4-2/h5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyHFHQMQSSHYOHIH-NVQSTNCTSA-N
MW554.02 g/mol
LogP7.07
Rot. Bonds8

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

4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid (PubChem CID 136708459) has the molecular formula C27H24ClN3O6S and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
PubChem CID136708459
Molecular FormulaC27H24ClN3O6S
Molecular Weight554.02 g/mol
Exact Mass553.11
IUPAC Name4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
SMILESCCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(Cl)c3CC)c2O)c1
InChIInChI=1S/C27H24ClN3O6S/c1-3-19-22(28)12-13-23(38(34,35)36)24(19)30-31-25-20-11-6-5-8-16(20)14-21(26(25)32)27(33)29-17-9-7-10-18(15-17)37-4-2/h5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyHFHQMQSSHYOHIH-NVQSTNCTSA-N
XLogP7.07
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 57.07
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

4-chloro-2-[[3-[(3-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856500
4-chloro-3-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708273
3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136708447
2-chloro-4-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708225
barium(2+);4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-2-methyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708278
barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708434
3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708071
4-chloro-3-[[3-[(3-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855411
4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708333
3-chloro-4-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856365
calcium;5-chloro-3-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-[(5-chloro-2-ethyl-3-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708847
4-chloro-3-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855291

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid (CID 136708459) is 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid is CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(Cl)c3CC)c2O)c1.
What is the InChIKey of 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid?
The InChIKey is HFHQMQSSHYOHIH-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H24ClN3O6S/c1-3-19-22(28)12-13-23(38(34,35)36)24(19)30-31-25-20-11-6-5-8-16(20)14-21(26(25)32)27(33)29-17-9-7-10-18(15-17)37-4-2/h5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+.
What are the key properties of 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid?
4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid has a molecular weight of 554.02 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid is sourced from PubChem (CID 136708459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).