3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid

C27H22N2O9 — CID 171382465

IUPAC3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
SMILESCCOC(=O)N=c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1
InChIInChI=1S/C27H22N2O9/c1-3-36-26(34)28-14-8-10-16-20(12-14)38-21-13-15(29-27(35)37-4-2)9-11-17(21)22(16)18-6-5-7-19(24(30)31)23(18)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyZCLPJACMDDWHTI-UHFFFAOYSA-N
MW518.48 g/mol
LogP5.23
Rot. Bonds6

About 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid

3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid (PubChem CID 171382465) has the molecular formula C27H22N2O9 and a molecular weight of 518.48 g/mol. Its IUPAC name is 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid.

Molecular Properties

Compound Name3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
PubChem CID171382465
Molecular FormulaC27H22N2O9
Molecular Weight518.48 g/mol
Exact Mass518.13
IUPAC Name3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
SMILESCCOC(=O)N=c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1
InChIInChI=1S/C27H22N2O9/c1-3-36-26(34)28-14-8-10-16-20(12-14)38-21-13-15(29-27(35)37-4-2)9-11-17(21)22(16)18-6-5-7-19(24(30)31)23(18)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyZCLPJACMDDWHTI-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'}

Analyze 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 171382467
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
CID 125272785
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-[[(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
3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
CID 71667902
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
2-[4-(ethoxycarbonylamino)benzoyl]benzoic acid
CID 59081765

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid?
The IUPAC name of 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid (CID 171382465) is 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid.
What is the SMILES notation for 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid?
The canonical SMILES for 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid is CCOC(=O)N=c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(NC(=O)OCC)cc3oc-2c1.
What is the InChIKey of 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid?
The InChIKey is ZCLPJACMDDWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O9/c1-3-36-26(34)28-14-8-10-16-20(12-14)38-21-13-15(29-27(35)37-4-2)9-11-17(21)22(16)18-6-5-7-19(24(30)31)23(18)25(32)33/h5-13H,3-4H2,1-2H3,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid?
3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic 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 3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid is sourced from PubChem (CID 171382465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).