(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

C25H22N2O6 — CID 34733409

IUPAC(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(N)=O
InChIInChI=1S/C25H22N2O6/c1-31-22-15-17(7-13-21(22)32-16-23(26)28)8-14-24(29)33-20-11-9-19(10-12-20)27-25(30)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,26,28)(H,27,30)/b14-8+
InChIKeyIHSLPVKBADTGBW-RIYZIHGNSA-N
MW446.46 g/mol
LogP3.43
Rot. Bonds9

About (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 34733409) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID34733409
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(N)=O
InChIInChI=1S/C25H22N2O6/c1-31-22-15-17(7-13-21(22)32-16-23(26)28)8-14-24(29)33-20-11-9-19(10-12-20)27-25(30)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,26,28)(H,27,30)/b14-8+
InChIKeyIHSLPVKBADTGBW-RIYZIHGNSA-N
XLogP3.43
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18289706
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6254782
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (CID 34733409) is (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(N)=O.
What is the InChIKey of (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is IHSLPVKBADTGBW-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-31-22-15-17(7-13-21(22)32-16-23(26)28)8-14-24(29)33-20-11-9-19(10-12-20)27-25(30)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,26,28)(H,27,30)/b14-8+.
What are the key properties of (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 446.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 34733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).