[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate

C25H22N2O4 — CID 32960065

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4/c28-23(26-21-13-11-18(12-14-21)17-5-2-1-3-6-17)16-31-25(30)20-7-4-8-22(15-20)27-24(29)19-9-10-19/h1-8,11-15,19H,9-10,16H2,(H,26,28)(H,27,29)
InChIKeyYUHQYIBFBCJNBX-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.50
Rot. Bonds7

About [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate

[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 32960065) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
PubChem CID32960065
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4/c28-23(26-21-13-11-18(12-14-21)17-5-2-1-3-6-17)16-31-25(30)20-7-4-8-22(15-20)27-24(29)19-9-10-19/h1-8,11-15,19H,9-10,16H2,(H,26,28)(H,27,29)
InChIKeyYUHQYIBFBCJNBX-UHFFFAOYSA-N
XLogP4.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959940
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959819
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960391
[2-oxo-2-(4-phenylanilino)ethyl] 3-fluorobenzoate
CID 8611982
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 31803292
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 42985627
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338879
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(4-propylphenyl)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338982

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate (CID 32960065) is [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate is O=C(COC(=O)c1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is YUHQYIBFBCJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(26-21-13-11-18(12-14-21)17-5-2-1-3-6-17)16-31-25(30)20-7-4-8-22(15-20)27-24(29)19-9-10-19/h1-8,11-15,19H,9-10,16H2,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate?
[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 414.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 32960065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).