methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate

C21H23NO3 — CID 170919341

IUPACmethyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-15-9-11-18(12-10-15)16(2)13-19(21(24)25-3)20(23)22-14-17-7-5-4-6-8-17/h4-13,19H,14H2,1-3H3,(H,22,23)/b16-13+
InChIKeyHLGPXRYEGRJCOG-DTQAZKPQSA-N
MW337.42 g/mol
LogP3.50
Rot. Bonds6

About methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate

methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate (PubChem CID 170919341) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate
PubChem CID170919341
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-15-9-11-18(12-10-15)16(2)13-19(21(24)25-3)20(23)22-14-17-7-5-4-6-8-17/h4-13,19H,14H2,1-3H3,(H,22,23)/b16-13+
InChIKeyHLGPXRYEGRJCOG-DTQAZKPQSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate
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Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
methyl 3-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-3-oxopropanoate
CID 118737701
Methyl 3-[(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)amino]-3-Oxopropanoate
CID 122391189
Ethyl 3-[(4-fluorophenyl)methylamino]-3-oxo-propanoate
CID 56675230
[3-(Benzylamino)-3-oxopropyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 155524867
N-(diphenylmethyl)-2-methylpropanamide
CID 871906
(6S,7S,13S,14R)-6,13-dimethyl-7,14-diphenyl-1,8-diazacyclotetradeca-4,11-diene-2,9-dione
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methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate
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CID 583518

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate?
The IUPAC name of methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate (CID 170919341) is methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate.
What is the SMILES notation for methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate?
The canonical SMILES for methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate is COC(=O)C(/C=C(\C)c1ccc(C)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate?
The InChIKey is HLGPXRYEGRJCOG-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-9-11-18(12-10-15)16(2)13-19(21(24)25-3)20(23)22-14-17-7-5-4-6-8-17/h4-13,19H,14H2,1-3H3,(H,22,23)/b16-13+.
What are the key properties of methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate?
methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzylcarbamoyl)-4-(4-methylphenyl)pent-3-enoate is sourced from PubChem (CID 170919341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).