prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate

C21H18O5 — CID 118619511

IUPACprop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
SMILESC=CCOC(=O)c1ccc(C(=O)c2ccc(C(=O)OCC=C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-3-13-25-20(23)17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)21(24)26-14-4-2/h3-12H,1-2,13-14H2
InChIKeyDFXOSODIVOHPGH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.60
Rot. Bonds8

About prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate

prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate (PubChem CID 118619511) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
PubChem CID118619511
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Nameprop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
SMILESC=CCOC(=O)c1ccc(C(=O)c2ccc(C(=O)OCC=C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-3-13-25-20(23)17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)21(24)26-14-4-2/h3-12H,1-2,13-14H2
InChIKeyDFXOSODIVOHPGH-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
formic acid;prop-2-enyl benzoate
CID 174813743
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
prop-2-enyl furan-3-carboxylate
CID 45090099
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate?
The IUPAC name of prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate (CID 118619511) is prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate.
What is the SMILES notation for prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate?
The canonical SMILES for prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate is C=CCOC(=O)c1ccc(C(=O)c2ccc(C(=O)OCC=C)cc2)cc1.
What is the InChIKey of prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate?
The InChIKey is DFXOSODIVOHPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-3-13-25-20(23)17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)21(24)26-14-4-2/h3-12H,1-2,13-14H2.
What are the key properties of prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate?
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate has a molecular weight of 350.37 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 118619511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).