ethyl 2-benzhydrylidene-4-phenylbutanoate

C25H24O2 — CID 102018075

IUPACethyl 2-benzhydrylidene-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24O2/c1-2-27-25(26)23(19-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3
InChIKeyYWXMMPWLFVMFMW-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.68
Rot. Bonds7

About ethyl 2-benzhydrylidene-4-phenylbutanoate

ethyl 2-benzhydrylidene-4-phenylbutanoate (PubChem CID 102018075) has the molecular formula C25H24O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 2-benzhydrylidene-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-benzhydrylidene-4-phenylbutanoate
PubChem CID102018075
Molecular FormulaC25H24O2
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Nameethyl 2-benzhydrylidene-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24O2/c1-2-27-25(26)23(19-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3
InChIKeyYWXMMPWLFVMFMW-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 2-imino-4-phenylbutanoate
CID 89001230
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzhydrylidene-4-phenylbutanoate?
The IUPAC name of ethyl 2-benzhydrylidene-4-phenylbutanoate (CID 102018075) is ethyl 2-benzhydrylidene-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-benzhydrylidene-4-phenylbutanoate?
The canonical SMILES for ethyl 2-benzhydrylidene-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydrylidene-4-phenylbutanoate?
The InChIKey is YWXMMPWLFVMFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2/c1-2-27-25(26)23(19-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3.
What are the key properties of ethyl 2-benzhydrylidene-4-phenylbutanoate?
ethyl 2-benzhydrylidene-4-phenylbutanoate has a molecular weight of 356.47 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydrylidene-4-phenylbutanoate is sourced from PubChem (CID 102018075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).