methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate

C25H24O3 — CID 165157646

IUPACmethyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate
SMILESCOC(=O)/C(=C\c1ccc(Cc2ccccc2)cc1)C(C)Oc1ccccc1
InChIInChI=1S/C25H24O3/c1-19(28-23-11-7-4-8-12-23)24(25(26)27-2)18-22-15-13-21(14-16-22)17-20-9-5-3-6-10-20/h3-16,18-19H,17H2,1-2H3/b24-18-
InChIKeyMFKPTCNLMSBYHV-MOHJPFBDSA-N
MW372.46 g/mol
LogP5.30
Rot. Bonds7

About methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate

methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate (PubChem CID 165157646) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate
PubChem CID165157646
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Namemethyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate
SMILESCOC(=O)/C(=C\c1ccc(Cc2ccccc2)cc1)C(C)Oc1ccccc1
InChIInChI=1S/C25H24O3/c1-19(28-23-11-7-4-8-12-23)24(25(26)27-2)18-22-15-13-21(14-16-22)17-20-9-5-3-6-10-20/h3-16,18-19H,17H2,1-2H3/b24-18-
InChIKeyMFKPTCNLMSBYHV-MOHJPFBDSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzylidene-3-bromobutanoate
CID 174607426
methoxycarbonyl 2-phenoxypropanoate
CID 174370299
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
N-methyl-2-phenoxypropanamide
CID 4626974
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
(2R)-N'-benzyl-2-phenoxypropanehydrazide
CID 93092168
(2R)-2-phenoxy-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 807864
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
2-(4-benzylphenoxy)-N-methylpropan-1-amine
CID 62441040
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenoxypropanamide
CID 2988067

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate?
The IUPAC name of methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate (CID 165157646) is methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate.
What is the SMILES notation for methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate?
The canonical SMILES for methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate is COC(=O)/C(=C\c1ccc(Cc2ccccc2)cc1)C(C)Oc1ccccc1.
What is the InChIKey of methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate?
The InChIKey is MFKPTCNLMSBYHV-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H24O3/c1-19(28-23-11-7-4-8-12-23)24(25(26)27-2)18-22-15-13-21(14-16-22)17-20-9-5-3-6-10-20/h3-16,18-19H,17H2,1-2H3/b24-18-.
What are the key properties of methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate?
methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate has a molecular weight of 372.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate is sourced from PubChem (CID 165157646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).