ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate

C21H21NO5 — CID 177414486

IUPACethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
SMILESCCOC(=O)C(=O)/C(=C/c1cccc(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-26-20(24)19(23)18(13-17-11-7-8-15(2)12-17)22-21(25)27-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,22,25)/b18-13-
InChIKeyPKYRQLXBNSLBAD-AQTBWJFISA-N
MW367.40 g/mol
LogP3.39
Rot. Bonds7

About ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate

ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate (PubChem CID 177414486) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
PubChem CID177414486
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
SMILESCCOC(=O)C(=O)/C(=C/c1cccc(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-26-20(24)19(23)18(13-17-11-7-8-15(2)12-17)22-21(25)27-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,22,25)/b18-13-
InChIKeyPKYRQLXBNSLBAD-AQTBWJFISA-N
XLogP3.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate?
The IUPAC name of ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate (CID 177414486) is ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate?
The canonical SMILES for ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate is CCOC(=O)C(=O)/C(=C/c1cccc(C)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate?
The InChIKey is PKYRQLXBNSLBAD-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-26-20(24)19(23)18(13-17-11-7-8-15(2)12-17)22-21(25)27-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,22,25)/b18-13-.
What are the key properties of ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate?
ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate has a molecular weight of 367.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate is sourced from PubChem (CID 177414486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).