2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid

C27H23Cl2N3O6S — CID 136856333

IUPAC2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
SMILESCCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)c(CC)c3)c2O)c(Cl)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-3-15-11-17(13-22(29)26(15)39(35,36)37)31-32-24-19-8-6-5-7-16(19)12-20(25(24)33)27(34)30-23-10-9-18(38-4-2)14-21(23)28/h5-14,33H,3-4H2,1-2H3,(H,30,34)(H,35,36,37)/b32-31+
InChIKeyYMRFBTDYWUKOEB-QNEJGDQOSA-N
MW588.47 g/mol
LogP7.73
Rot. Bonds8

About 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid

2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid (PubChem CID 136856333) has the molecular formula C27H23Cl2N3O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
PubChem CID136856333
Molecular FormulaC27H23Cl2N3O6S
Molecular Weight588.47 g/mol
Exact Mass587.07
IUPAC Name2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
SMILESCCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)c(CC)c3)c2O)c(Cl)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-3-15-11-17(13-22(29)26(15)39(35,36)37)31-32-24-19-8-6-5-7-16(19)12-20(25(24)33)27(34)30-23-10-9-18(38-4-2)14-21(23)28/h5-14,33H,3-4H2,1-2H3,(H,30,34)(H,35,36,37)/b32-31+
InChIKeyYMRFBTDYWUKOEB-QNEJGDQOSA-N
XLogP7.73
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 57.73
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-4-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856303
2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708125
4-chloro-5-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855262
3-chloro-5-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856035
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855244
3-chloro-2-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856043
2-chloro-3-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855243
2-chloro-4-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855337
6-chloro-3-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856364
4-chloro-3-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855291
calcium;2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;2-chloro-6-ethyl-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
CID 136708684
3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136708447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?
The IUPAC name of 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid (CID 136856333) is 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid.
What is the SMILES notation for 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?
The canonical SMILES for 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)c(CC)c3)c2O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?
The InChIKey is YMRFBTDYWUKOEB-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H23Cl2N3O6S/c1-3-15-11-17(13-22(29)26(15)39(35,36)37)31-32-24-19-8-6-5-7-16(19)12-20(25(24)33)27(34)30-23-10-9-18(38-4-2)14-21(23)28/h5-14,33H,3-4H2,1-2H3,(H,30,34)(H,35,36,37)/b32-31+.
What are the key properties of 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid has a molecular weight of 588.47 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid is sourced from PubChem (CID 136856333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).