(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate

C28H22O22 — CID 173358152

IUPAC(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
SMILESO=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C20H14O2.4C2H2O5/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)16-11-5-2-6-12-16;4*3-1(4)7-2(5)6/h1-14H;4*(H,3,4)(H,5,6)
InChIKeyBJFDHJXBWZWXIS-UHFFFAOYSA-N
MW710.46 g/mol
LogP5.58
Rot. Bonds4

About (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate

(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate (PubChem CID 173358152) has the molecular formula C28H22O22 and a molecular weight of 710.46 g/mol. Its IUPAC name is (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate.

Molecular Properties

Compound Name(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
PubChem CID173358152
Molecular FormulaC28H22O22
Molecular Weight710.46 g/mol
Exact Mass710.06
IUPAC Name(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
SMILESO=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C20H14O2.4C2H2O5/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)16-11-5-2-6-12-16;4*3-1(4)7-2(5)6/h1-14H;4*(H,3,4)(H,5,6)
InChIKeyBJFDHJXBWZWXIS-UHFFFAOYSA-N
XLogP5.58
TPSA369.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500710.46
LogP ≤ 55.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzoylbenzoic acid;hydrofluoride
CID 70485904
amino 2-benzoylbenzoate
CID 19737509
potassium;2-benzoylbenzoic acid;carbonic acid;hydride
CID 174538338
diphenylmethanone
CID 3102
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
2-(2-benzoylphenyl)prop-2-enoic acid
CID 69164907
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
(2-aminophenyl)-phenylmethanone
CID 158207972
phenyl-(2-silylphenyl)methanone
CID 137327642
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527

Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate?
The IUPAC name of (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate (CID 173358152) is (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate.
What is the SMILES notation for (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate?
The canonical SMILES for (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate is O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(O)OC(=O)O.O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate?
The InChIKey is BJFDHJXBWZWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2.4C2H2O5/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)16-11-5-2-6-12-16;4*3-1(4)7-2(5)6/h1-14H;4*(H,3,4)(H,5,6).
What are the key properties of (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate?
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate has a molecular weight of 710.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate is sourced from PubChem (CID 173358152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).