bis(diphenylmethanone);2-methylprop-2-enoic acid

C30H26O4 — CID 175044660

IUPACbis(diphenylmethanone);2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C13H10O.C4H6O2/c2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4(5)6/h2*1-10H;1H2,2H3,(H,5,6)
InChIKeyAQSGBNKGEQRAHN-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.48
Rot. Bonds5

About bis(diphenylmethanone);2-methylprop-2-enoic acid

bis(diphenylmethanone);2-methylprop-2-enoic acid (PubChem CID 175044660) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is bis(diphenylmethanone);2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebis(diphenylmethanone);2-methylprop-2-enoic acid
PubChem CID175044660
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Namebis(diphenylmethanone);2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C13H10O.C4H6O2/c2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4(5)6/h2*1-10H;1H2,2H3,(H,5,6)
InChIKeyAQSGBNKGEQRAHN-UHFFFAOYSA-N
XLogP6.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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diphenylmethanone
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CID 87155251
biphenylene;2-methylprop-2-enoic acid
CID 174864090
1-(3-benzoylphenyl)-2-methylprop-2-en-1-one
CID 173413360
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
2,2-dimethylpropane;diphenylmethanone
CID 159191976

Frequently Asked Questions

What is the IUPAC name of bis(diphenylmethanone);2-methylprop-2-enoic acid?
The IUPAC name of bis(diphenylmethanone);2-methylprop-2-enoic acid (CID 175044660) is bis(diphenylmethanone);2-methylprop-2-enoic acid.
What is the SMILES notation for bis(diphenylmethanone);2-methylprop-2-enoic acid?
The canonical SMILES for bis(diphenylmethanone);2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=C(c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(diphenylmethanone);2-methylprop-2-enoic acid?
The InChIKey is AQSGBNKGEQRAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10O.C4H6O2/c2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4(5)6/h2*1-10H;1H2,2H3,(H,5,6).
What are the key properties of bis(diphenylmethanone);2-methylprop-2-enoic acid?
bis(diphenylmethanone);2-methylprop-2-enoic acid has a molecular weight of 450.53 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenylmethanone);2-methylprop-2-enoic acid is sourced from PubChem (CID 175044660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).