benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate

C23H25NO6 — CID 18511878

IUPACbenzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
SMILESC=CCN(CC(=O)OCC)C(=O)COc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-3-14-24(15-22(26)28-4-2)21(25)17-29-20-12-10-19(11-13-20)23(27)30-16-18-8-6-5-7-9-18/h3,5-13H,1,4,14-17H2,2H3
InChIKeyFQTSCBSQEGPNDH-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.00
Rot. Bonds11

About benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate

benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate (PubChem CID 18511878) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
PubChem CID18511878
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namebenzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
SMILESC=CCN(CC(=O)OCC)C(=O)COc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-3-14-24(15-22(26)28-4-2)21(25)17-29-20-12-10-19(11-13-20)23(27)30-16-18-8-6-5-7-9-18/h3,5-13H,1,4,14-17H2,2H3
InChIKeyFQTSCBSQEGPNDH-UHFFFAOYSA-N
XLogP3.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
[2-(diethylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 55307289
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
[2-(diethylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 55308373
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate?
The IUPAC name of benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate (CID 18511878) is benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate.
What is the SMILES notation for benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate?
The canonical SMILES for benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate is C=CCN(CC(=O)OCC)C(=O)COc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate?
The InChIKey is FQTSCBSQEGPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-14-24(15-22(26)28-4-2)21(25)17-29-20-12-10-19(11-13-20)23(27)30-16-18-8-6-5-7-9-18/h3,5-13H,1,4,14-17H2,2H3.
What are the key properties of benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate?
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate has a molecular weight of 411.45 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 18511878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).