2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid

C23H16O6 — CID 175113008

IUPAC2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid
SMILESO=C(OC(=Cc1ccccc1)C(=O)O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16O6/c24-21(17-9-5-2-6-10-17)18-11-13-19(14-12-18)28-23(27)29-20(22(25)26)15-16-7-3-1-4-8-16/h1-15H,(H,25,26)
InChIKeyDHAABACDSODWGM-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.56
Rot. Bonds6

About 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid

2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid (PubChem CID 175113008) has the molecular formula C23H16O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid
PubChem CID175113008
Molecular FormulaC23H16O6
Molecular Weight388.38 g/mol
Exact Mass388.09
IUPAC Name2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid
SMILESO=C(OC(=Cc1ccccc1)C(=O)O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16O6/c24-21(17-9-5-2-6-10-17)18-11-13-19(14-12-18)28-23(27)29-20(22(25)26)15-16-7-3-1-4-8-16/h1-15H,(H,25,26)
InChIKeyDHAABACDSODWGM-UHFFFAOYSA-N
XLogP4.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-benzoylphenyl) ethenyl carbonate
CID 18547361
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;2-methoxy-3-phenylprop-2-enoic acid
CID 158503337
2-phenoxy-3-phenylprop-2-enamide
CID 70366581
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate
CID 166045571
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
CID 139651308

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid (CID 175113008) is 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid is O=C(OC(=Cc1ccccc1)C(=O)O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid?
The InChIKey is DHAABACDSODWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6/c24-21(17-9-5-2-6-10-17)18-11-13-19(14-12-18)28-23(27)29-20(22(25)26)15-16-7-3-1-4-8-16/h1-15H,(H,25,26).
What are the key properties of 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid?
2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid has a molecular weight of 388.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenoxy)carbonyloxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175113008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).