(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane

C23H20O5 — CID 87616377

IUPAC(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane
SMILESCC1CO1.O=C(Oc1cccc(O)c1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14O4.C3H6O/c21-16-12-7-13-17(24-20(23)15-10-5-2-6-11-15)18(16)19(22)14-8-3-1-4-9-14;1-3-2-4-3/h1-13,21H;3H,2H2,1H3
InChIKeyRLQZGVFWNOTDPN-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.25
Rot. Bonds4

About (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane

(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane (PubChem CID 87616377) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane.

Molecular Properties

Compound Name(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane
PubChem CID87616377
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane
SMILESCC1CO1.O=C(Oc1cccc(O)c1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14O4.C3H6O/c21-16-12-7-13-17(24-20(23)15-10-5-2-6-11-15)18(16)19(22)14-8-3-1-4-9-14;1-3-2-4-3/h1-13,21H;3H,2H2,1H3
InChIKeyRLQZGVFWNOTDPN-UHFFFAOYSA-N
XLogP4.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
CID 44543096
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
[2-benzoyloxy-4-(3-methyl-1,3-oxazolidin-5-yl)phenyl] benzoate
CID 72723939
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl) benzoate
CID 102378898
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane?
The IUPAC name of (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane (CID 87616377) is (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane.
What is the SMILES notation for (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane?
The canonical SMILES for (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane is CC1CO1.O=C(Oc1cccc(O)c1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane?
The InChIKey is RLQZGVFWNOTDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C3H6O/c21-16-12-7-13-17(24-20(23)15-10-5-2-6-11-15)18(16)19(22)14-8-3-1-4-9-14;1-3-2-4-3/h1-13,21H;3H,2H2,1H3.
What are the key properties of (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane?
(2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane has a molecular weight of 376.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3-hydroxyphenyl) benzoate;2-methyloxirane is sourced from PubChem (CID 87616377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).