methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate

C27H25NO5 — CID 59752693

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25NO5/c1-31-27(30)18-23(22-12-13-24-25(17-22)33-16-15-32-24)28-26(29)14-9-19-7-10-21(11-8-19)20-5-3-2-4-6-20/h2-14,17,23H,15-16,18H2,1H3,(H,28,29)/b14-9+
InChIKeyMZTPGLFQYFEWAQ-NTEUORMPSA-N
MW443.50 g/mol
LogP4.56
Rot. Bonds7

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 59752693) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
PubChem CID59752693
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25NO5/c1-31-27(30)18-23(22-12-13-24-25(17-22)33-16-15-32-24)28-26(29)14-9-19-7-10-21(11-8-19)20-5-3-2-4-6-20/h2-14,17,23H,15-16,18H2,1H3,(H,28,29)/b14-9+
InChIKeyMZTPGLFQYFEWAQ-NTEUORMPSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.56
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-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440276
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 95081063
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate (CID 59752693) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate is COC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is MZTPGLFQYFEWAQ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H25NO5/c1-31-27(30)18-23(22-12-13-24-25(17-22)33-16-15-32-24)28-26(29)14-9-19-7-10-21(11-8-19)20-5-3-2-4-6-20/h2-14,17,23H,15-16,18H2,1H3,(H,28,29)/b14-9+.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 443.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 59752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).