[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate

C32H27NO7 — CID 162952199

IUPAC[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
SMILESCCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C32H27NO7/c1-2-38-32(37)26(33-29(34)23-12-6-3-7-13-23)20-22-18-19-27(39-30(35)24-14-8-4-9-15-24)28(21-22)40-31(36)25-16-10-5-11-17-25/h3-19,21,26H,2,20H2,1H3,(H,33,34)
InChIKeyVJLXYSISGRRTFD-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.03
Rot. Bonds10

About [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate

[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate (PubChem CID 162952199) has the molecular formula C32H27NO7 and a molecular weight of 537.57 g/mol. Its IUPAC name is [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
PubChem CID162952199
Molecular FormulaC32H27NO7
Molecular Weight537.57 g/mol
Exact Mass537.18
IUPAC Name[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
SMILESCCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C32H27NO7/c1-2-38-32(37)26(33-29(34)23-12-6-3-7-13-23)20-22-18-19-27(39-30(35)24-14-8-4-9-15-24)28(21-22)40-31(36)25-16-10-5-11-17-25/h3-19,21,26H,2,20H2,1H3,(H,33,34)
InChIKeyVJLXYSISGRRTFD-UHFFFAOYSA-N
XLogP5.03
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.03
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

methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride
CID 66951641
ethyl 2-benzamido-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 156757787
2-hydroxyethyl (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 10861285
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
CID 7056901

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate?
The IUPAC name of [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate (CID 162952199) is [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate.
What is the SMILES notation for [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate?
The canonical SMILES for [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate is CCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate?
The InChIKey is VJLXYSISGRRTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO7/c1-2-38-32(37)26(33-29(34)23-12-6-3-7-13-23)20-22-18-19-27(39-30(35)24-14-8-4-9-15-24)28(21-22)40-31(36)25-16-10-5-11-17-25/h3-19,21,26H,2,20H2,1H3,(H,33,34).
What are the key properties of [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate?
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate has a molecular weight of 537.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate is sourced from PubChem (CID 162952199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).