[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C24H19NO5 — CID 8705026

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19NO5/c26-23(25-20-10-8-19(9-11-20)18-4-2-1-3-5-18)15-28-24(27)13-7-17-6-12-21-22(14-17)30-16-29-21/h1-14H,15-16H2,(H,25,26)/b13-7+
InChIKeyIRFWOLOTAYNSJO-NTUHNPAUSA-N
MW401.42 g/mol
LogP4.28
Rot. Bonds6

About [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8705026) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8705026
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19NO5/c26-23(25-20-10-8-19(9-11-20)18-4-2-1-3-5-18)15-28-24(27)13-7-17-6-12-21-22(14-17)30-16-29-21/h1-14H,15-16H2,(H,25,26)/b13-7+
InChIKeyIRFWOLOTAYNSJO-NTUHNPAUSA-N
XLogP4.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6212403
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7780581
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 35975008
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 8705026) is [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is IRFWOLOTAYNSJO-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H19NO5/c26-23(25-20-10-8-19(9-11-20)18-4-2-1-3-5-18)15-28-24(27)13-7-17-6-12-21-22(14-17)30-16-29-21/h1-14H,15-16H2,(H,25,26)/b13-7+.
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 401.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8705026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).