5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid

C26H20Cl2N4O8 — CID 138968218

IUPAC5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2c(-c3ccc(C(=O)NCCCN=[N+]=[N-])cc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C26H20Cl2N4O8/c1-38-16-9-14-18(12-5-4-11(8-13(12)26(36)37)25(35)30-6-3-7-31-32-29)15-10-17(39-2)22(34)20(28)24(15)40-23(14)19(27)21(16)33/h4-5,8-10,33H,3,6-7H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyPTWNZXALERVQQQ-UHFFFAOYSA-N
MW587.37 g/mol
LogP5.72
Rot. Bonds9

About 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid

5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 138968218) has the molecular formula C26H20Cl2N4O8 and a molecular weight of 587.37 g/mol. Its IUPAC name is 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID138968218
Molecular FormulaC26H20Cl2N4O8
Molecular Weight587.37 g/mol
Exact Mass586.07
IUPAC Name5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2c(-c3ccc(C(=O)NCCCN=[N+]=[N-])cc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C26H20Cl2N4O8/c1-38-16-9-14-18(12-5-4-11(8-13(12)26(36)37)25(35)30-6-3-7-31-32-29)15-10-17(39-2)22(34)20(28)24(15)40-23(14)19(27)21(16)33/h4-5,8-10,33H,3,6-7H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyPTWNZXALERVQQQ-UHFFFAOYSA-N
XLogP5.72
TPSA184.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.37
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
N-(3-azidopropyl)-3,4-dimethoxybenzamide
CID 61344006
N-(3-azidopropyl)-2-methoxy-5-methylbenzamide
CID 62503381
N-(3-azidopropyl)-2,4,5-trimethoxybenzamide
CID 61344554
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 118509228
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(3-azidopropyl)-6-bromonaphthalene-2-carboxamide
CID 115354417
5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59342784
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
CID 158862286

Frequently Asked Questions

What is the IUPAC name of 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid (CID 138968218) is 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc2c(-c3ccc(C(=O)NCCCN=[N+]=[N-])cc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O.
What is the InChIKey of 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is PTWNZXALERVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O8/c1-38-16-9-14-18(12-5-4-11(8-13(12)26(36)37)25(35)30-6-3-7-31-32-29)15-10-17(39-2)22(34)20(28)24(15)40-23(14)19(27)21(16)33/h4-5,8-10,33H,3,6-7H2,1-2H3,(H,30,35)(H,36,37).
What are the key properties of 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid?
5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 587.37 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 138968218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).