ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate

C28H20N4O6 — CID 136854397

IUPACethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc3c(c2)C(=O)NC3=O)c1O
InChIInChI=1S/C28H20N4O6/c1-2-38-28(37)19-9-5-6-10-22(19)29-27(36)21-13-15-7-3-4-8-17(15)23(24(21)33)32-31-16-11-12-18-20(14-16)26(35)30-25(18)34/h3-14,33H,2H2,1H3,(H,29,36)(H,30,34,35)/b32-31+
InChIKeyVMBICUROOYDZEE-QNEJGDQOSA-N
MW508.49 g/mol
LogP5.27
Rot. Bonds6

About ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate

ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate (PubChem CID 136854397) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
PubChem CID136854397
Molecular FormulaC28H20N4O6
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Nameethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc3c(c2)C(=O)NC3=O)c1O
InChIInChI=1S/C28H20N4O6/c1-2-38-28(37)19-9-5-6-10-22(19)29-27(36)21-13-15-7-3-4-8-17(15)23(24(21)33)32-31-16-11-12-18-20(14-16)26(35)30-25(18)34/h3-14,33H,2H2,1H3,(H,29,36)(H,30,34,35)/b32-31+
InChIKeyVMBICUROOYDZEE-QNEJGDQOSA-N
XLogP5.27
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
CID 136854850
4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 17740
methyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
CID 136854839
ethyl 2-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)amino]benzoate
CID 51046380
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
CID 20896755
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
4-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136620067
ethyl 2-[[2-(2H-isoindol-1-yl)benzoyl]amino]benzoate
CID 139801143
2-chloro-4-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855337
4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
CID 20676679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate (CID 136854397) is ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc3c(c2)C(=O)NC3=O)c1O.
What is the InChIKey of ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate?
The InChIKey is VMBICUROOYDZEE-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H20N4O6/c1-2-38-28(37)19-9-5-6-10-22(19)29-27(36)21-13-15-7-3-4-8-17(15)23(24(21)33)32-31-16-11-12-18-20(14-16)26(35)30-25(18)34/h3-14,33H,2H2,1H3,(H,29,36)(H,30,34,35)/b32-31+.
What are the key properties of ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate?
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate has a molecular weight of 508.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 136854397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).