methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate

C20H19NO5 — CID 55759537

IUPACmethyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-3-26-18(22)12-9-14-7-10-17(11-8-14)21-19(23)15-5-4-6-16(13-15)20(24)25-2/h4-13H,3H2,1-2H3,(H,21,23)/b12-9+
InChIKeyKGDTXHZQERVRER-FMIVXFBMSA-N
MW353.37 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate

methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate (PubChem CID 55759537) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
PubChem CID55759537
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-3-26-18(22)12-9-14-7-10-17(11-8-14)21-19(23)15-5-4-6-16(13-15)20(24)25-2/h4-13H,3H2,1-2H3,(H,21,23)/b12-9+
InChIKeyKGDTXHZQERVRER-FMIVXFBMSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
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
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
CID 66965564
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
methyl 3-[[4-(butanoylamino)phenyl]carbamoyl]benzoate
CID 17202591
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate (CID 55759537) is methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate?
The InChIKey is KGDTXHZQERVRER-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-26-18(22)12-9-14-7-10-17(11-8-14)21-19(23)15-5-4-6-16(13-15)20(24)25-2/h4-13H,3H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate?
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate has a molecular weight of 353.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 55759537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).