2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid

C34H34N2O12 — CID 11146758

IUPAC2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid
SMILESCC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)
InChIKeyDCELNRNPESSFOI-UHFFFAOYSA-N
MW662.65 g/mol
LogP3.89
Rot. Bonds13

About 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid

2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid (PubChem CID 11146758) has the molecular formula C34H34N2O12 and a molecular weight of 662.65 g/mol. Its IUPAC name is 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid
PubChem CID11146758
Molecular FormulaC34H34N2O12
Molecular Weight662.65 g/mol
Exact Mass662.21
IUPAC Name2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid
SMILESCC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)
InChIKeyDCELNRNPESSFOI-UHFFFAOYSA-N
XLogP3.89
TPSA183.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
CID 57457202
[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
CID 122661712
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
N-butyl-2,3-dimethoxy-N-methylbenzamide
CID 78796146
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
[2-acetyloxy-3-[1-(2,3-diacetyloxyphenyl)-2-phenylethenyl]phenyl] acetate
CID 54432476
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
3-acetyloxy-2-methylbenzoic acid
CID 3798557
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid (CID 11146758) is 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid is CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O.
What is the InChIKey of 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid?
The InChIKey is DCELNRNPESSFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44).
What are the key properties of 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid?
2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 662.65 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11146758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).