5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate

C18H13NO7-2 — CID 4523280

IUPAC5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H15NO7/c1-2-15(20)26-14-5-3-10(4-6-14)16(21)19-13-8-11(17(22)23)7-12(9-13)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,22,23)(H,24,25)/p-2
InChIKeyCVVBFIAMZPEOLD-UHFFFAOYSA-L
MW355.30 g/mol
LogP-0.02
Rot. Bonds6

About 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate

5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 4523280) has the molecular formula C18H13NO7-2 and a molecular weight of 355.30 g/mol. Its IUPAC name is 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID4523280
Molecular FormulaC18H13NO7-2
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Name5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H15NO7/c1-2-15(20)26-14-5-3-10(4-6-14)16(21)19-13-8-11(17(22)23)7-12(9-13)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,22,23)(H,24,25)/p-2
InChIKeyCVVBFIAMZPEOLD-UHFFFAOYSA-L
XLogP-0.02
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-hydroxy-4-methoxyphenyl)carbamoyl]phenyl] propanoate
CID 17370703
[4-(pyridin-3-ylcarbamoyl)phenyl] propanoate
CID 2995644
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
CID 54689227
[4-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
CID 17359120
(4-propanoylphenyl) propanoate
CID 19170728
[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate
CID 159261293
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate
CID 2996679
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230
5-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3511151

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate (CID 4523280) is 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate is CCC(=O)Oc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1.
What is the InChIKey of 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is CVVBFIAMZPEOLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15NO7/c1-2-15(20)26-14-5-3-10(4-6-14)16(21)19-13-8-11(17(22)23)7-12(9-13)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,22,23)(H,24,25)/p-2.
What are the key properties of 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate?
5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 355.30 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4523280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).