benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C22H24O4 — CID 54385899

IUPACbenzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCC(=Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24O4/c1-16(20(23)26-22(2,3)4)14-17-10-12-19(13-11-17)21(24)25-15-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3
InChIKeyVDFCAFGVRJEQIM-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.79
Rot. Bonds5

About benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 54385899) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
PubChem CID54385899
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namebenzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCC(=Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24O4/c1-16(20(23)26-22(2,3)4)14-17-10-12-19(13-11-17)21(24)25-15-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3
InChIKeyVDFCAFGVRJEQIM-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 10766526
ethyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768490

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 54385899) is benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is CC(=Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is VDFCAFGVRJEQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-16(20(23)26-22(2,3)4)14-17-10-12-19(13-11-17)21(24)25-15-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3.
What are the key properties of benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 352.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 54385899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).