4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C27H22N2O9 — CID 171382467

IUPAC4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)N=c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1
InChIInChI=1S/C27H22N2O9/c1-3-36-26(34)28-15-6-9-18-21(12-15)38-22-13-16(29-27(35)37-4-2)7-10-19(22)23(18)17-8-5-14(24(30)31)11-20(17)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyGUQBJUYTKGUAAC-UHFFFAOYSA-N
MW518.48 g/mol
LogP5.23
Rot. Bonds6

About 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 171382467) has the molecular formula C27H22N2O9 and a molecular weight of 518.48 g/mol. Its IUPAC name is 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID171382467
Molecular FormulaC27H22N2O9
Molecular Weight518.48 g/mol
Exact Mass518.13
IUPAC Name4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)N=c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1
InChIInChI=1S/C27H22N2O9/c1-3-36-26(34)28-15-6-9-18-21(12-15)38-22-13-16(29-27(35)37-4-2)7-10-19(22)23(18)17-8-5-14(24(30)31)11-20(17)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyGUQBJUYTKGUAAC-UHFFFAOYSA-N
XLogP5.23
TPSA164.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
CID 171382465
4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid
CID 167313121
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
CID 167320712
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
CID 125272785
2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid
CID 100948316
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
CID 163824457
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 171382467) is 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid is CCOC(=O)N=c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1.
What is the InChIKey of 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is GUQBJUYTKGUAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O9/c1-3-36-26(34)28-15-6-9-18-21(12-15)38-22-13-16(29-27(35)37-4-2)7-10-19(22)23(18)17-8-5-14(24(30)31)11-20(17)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 518.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 171382467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).