ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate

C20H20N2O4 — CID 27902085

IUPACethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-19(24)12-9-15-7-10-17(11-8-15)22-20(25)16-5-4-6-18(13-16)21-14(2)23/h4-13H,3H2,1-2H3,(H,21,23)(H,22,25)/b12-9+
InChIKeyMPUDOBGTRVCLEB-FMIVXFBMSA-N
MW352.39 g/mol
LogP3.47
Rot. Bonds6

About ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 27902085) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
PubChem CID27902085
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-19(24)12-9-15-7-10-17(11-8-15)22-20(25)16-5-4-6-18(13-16)21-14(2)23/h4-13H,3H2,1-2H3,(H,21,23)(H,22,25)/b12-9+
InChIKeyMPUDOBGTRVCLEB-FMIVXFBMSA-N
XLogP3.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
3-acetamido-N-(4-ethoxyphenyl)benzamide
CID 17396899
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
CID 66965564
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
N-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858757
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate (CID 27902085) is ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is MPUDOBGTRVCLEB-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-19(24)12-9-15-7-10-17(11-8-15)22-20(25)16-5-4-6-18(13-16)21-14(2)23/h4-13H,3H2,1-2H3,(H,21,23)(H,22,25)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).