(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one

C23H19NO4 — CID 51045579

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO4/c25-21(18-6-11-22-23(14-18)28-16-27-22)12-13-24-19-7-9-20(10-8-19)26-15-17-4-2-1-3-5-17/h1-14,24H,15-16H2/b13-12+
InChIKeyPZOHMXSDIDKBHC-OUKQBFOZSA-N
MW373.41 g/mol
LogP4.80
Rot. Bonds7

About (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one (PubChem CID 51045579) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
PubChem CID51045579
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO4/c25-21(18-6-11-22-23(14-18)28-16-27-22)12-13-24-19-7-9-20(10-8-19)26-15-17-4-2-1-3-5-17/h1-14,24H,15-16H2/b13-12+
InChIKeyPZOHMXSDIDKBHC-OUKQBFOZSA-N
XLogP4.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.80
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

N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one (CID 51045579) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one is O=C(/C=C/Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one?
The InChIKey is PZOHMXSDIDKBHC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19NO4/c25-21(18-6-11-22-23(14-18)28-16-27-22)12-13-24-19-7-9-20(10-8-19)26-15-17-4-2-1-3-5-17/h1-14,24H,15-16H2/b13-12+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one has a molecular weight of 373.41 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 51045579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).