(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate

C19H16O5 — CID 67981244

IUPAC(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C19H16O5/c1-3-16(20)23-19(24-17(21)4-2)12-10-15(11-13-19)18(22)14-8-6-5-7-9-14/h3-12H,1-2,13H2
InChIKeyJVLXTEMOMXOGSF-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.91
Rot. Bonds6

About (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate

(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate (PubChem CID 67981244) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
PubChem CID67981244
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C19H16O5/c1-3-16(20)23-19(24-17(21)4-2)12-10-15(11-13-19)18(22)14-8-6-5-7-9-14/h3-12H,1-2,13H2
InChIKeyJVLXTEMOMXOGSF-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 139729428
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70538691

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The IUPAC name of (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate (CID 67981244) is (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The canonical SMILES for (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate is C=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The InChIKey is JVLXTEMOMXOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-3-16(20)23-19(24-17(21)4-2)12-10-15(11-13-19)18(22)14-8-6-5-7-9-14/h3-12H,1-2,13H2.
What are the key properties of (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate has a molecular weight of 324.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 67981244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).