[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate

C24H19NO6 — CID 8925714

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Oc2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19NO6/c26-23(25-18-10-11-21-22(14-18)30-16-29-21)15-28-24(27)12-9-17-5-4-8-20(13-17)31-19-6-2-1-3-7-19/h1-14H,15-16H2,(H,25,26)/b12-9+
InChIKeyAVLVKMNLDZPITN-FMIVXFBMSA-N
MW417.42 g/mol
LogP4.40
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate (PubChem CID 8925714) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
PubChem CID8925714
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Oc2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19NO6/c26-23(25-18-10-11-21-22(14-18)30-16-29-21)15-28-24(27)12-9-17-5-4-8-20(13-17)31-19-6-2-1-3-7-19/h1-14H,15-16H2,(H,25,26)/b12-9+
InChIKeyAVLVKMNLDZPITN-FMIVXFBMSA-N
XLogP4.40
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2478170
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
CID 7947642

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate (CID 8925714) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Oc2ccccc2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The InChIKey is AVLVKMNLDZPITN-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H19NO6/c26-23(25-18-10-11-21-22(14-18)30-16-29-21)15-28-24(27)12-9-17-5-4-8-20(13-17)31-19-6-2-1-3-7-19/h1-14H,15-16H2,(H,25,26)/b12-9+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate has a molecular weight of 417.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8925714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).