dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate

C21H21NO6 — CID 10091361

IUPACdimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C21H21NO6/c1-26-20(24)14-18(21(25)27-2)22-19(23)12-11-15-7-6-10-17(13-15)28-16-8-4-3-5-9-16/h3-13,18H,14H2,1-2H3,(H,22,23)/b12-11+
InChIKeyKVSKXBZIAXHRAI-VAWYXSNFSA-N
MW383.40 g/mol
LogP2.71
Rot. Bonds8

About dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate

dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate (PubChem CID 10091361) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
PubChem CID10091361
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namedimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C21H21NO6/c1-26-20(24)14-18(21(25)27-2)22-19(23)12-11-15-7-6-10-17(13-15)28-16-8-4-3-5-9-16/h3-13,18H,14H2,1-2H3,(H,22,23)/b12-11+
InChIKeyKVSKXBZIAXHRAI-VAWYXSNFSA-N
XLogP2.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.71
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

4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
CID 71407706
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
CID 86655459
(E)-N-(4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 126478080
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate (CID 10091361) is dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate is COC(=O)CC(NC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate?
The InChIKey is KVSKXBZIAXHRAI-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-20(24)14-18(21(25)27-2)22-19(23)12-11-15-7-6-10-17(13-15)28-16-8-4-3-5-9-16/h3-13,18H,14H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate?
dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate has a molecular weight of 383.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate is sourced from PubChem (CID 10091361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).