benzyl 2-methyl-4-phenylbut-2-enoate

C18H18O2 — CID 56992383

IUPACbenzyl 2-methyl-4-phenylbut-2-enoate
SMILESCC(=CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O2/c1-15(12-13-16-8-4-2-5-9-16)18(19)20-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyGFIAGGSMSQNATK-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.92
Rot. Bonds5

About benzyl 2-methyl-4-phenylbut-2-enoate

benzyl 2-methyl-4-phenylbut-2-enoate (PubChem CID 56992383) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is benzyl 2-methyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methyl-4-phenylbut-2-enoate
PubChem CID56992383
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namebenzyl 2-methyl-4-phenylbut-2-enoate
SMILESCC(=CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O2/c1-15(12-13-16-8-4-2-5-9-16)18(19)20-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyGFIAGGSMSQNATK-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.92
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

benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
benzyl 2-methyloct-2-enoate
CID 154247203
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
CID 146259484
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
CID 174943617

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4-phenylbut-2-enoate?
The IUPAC name of benzyl 2-methyl-4-phenylbut-2-enoate (CID 56992383) is benzyl 2-methyl-4-phenylbut-2-enoate.
What is the SMILES notation for benzyl 2-methyl-4-phenylbut-2-enoate?
The canonical SMILES for benzyl 2-methyl-4-phenylbut-2-enoate is CC(=CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-4-phenylbut-2-enoate?
The InChIKey is GFIAGGSMSQNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-15(12-13-16-8-4-2-5-9-16)18(19)20-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3.
What are the key properties of benzyl 2-methyl-4-phenylbut-2-enoate?
benzyl 2-methyl-4-phenylbut-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4-phenylbut-2-enoate is sourced from PubChem (CID 56992383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).