4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid

C19H17NO7 — CID 2976254

IUPAC4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17NO7/c1-11(21)26-16-7-15(8-17(9-16)27-12(2)22)18(23)20-10-13-3-5-14(6-4-13)19(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYIENLEKKPPVOLJ-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.17
Rot. Bonds6

About 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid

4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid (PubChem CID 2976254) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
PubChem CID2976254
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17NO7/c1-11(21)26-16-7-15(8-17(9-16)27-12(2)22)18(23)20-10-13-3-5-14(6-4-13)19(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYIENLEKKPPVOLJ-UHFFFAOYSA-N
XLogP2.17
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
[4-[(4-chlorophenyl)methylcarbamoyl]phenyl] acetate
CID 4178891
4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 175384350
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688527
4-(benzamidomethyl)benzoic acid
CID 10879683
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid (CID 2976254) is 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is YIENLEKKPPVOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-11(21)26-16-7-15(8-17(9-16)27-12(2)22)18(23)20-10-13-3-5-14(6-4-13)19(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid?
4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 371.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 2976254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).