diphenylmethanone;(E)-3-phenylprop-2-enoic acid

C22H18O3 — CID 70019468

IUPACdiphenylmethanone;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C9H8O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H;1-7H,(H,10,11)/b;7-6+
InChIKeyYJFGZUSWWCQXPR-UETGHTDLSA-N
MW330.38 g/mol
LogP4.70
Rot. Bonds4

About diphenylmethanone;(E)-3-phenylprop-2-enoic acid

diphenylmethanone;(E)-3-phenylprop-2-enoic acid (PubChem CID 70019468) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is diphenylmethanone;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Namediphenylmethanone;(E)-3-phenylprop-2-enoic acid
PubChem CID70019468
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Namediphenylmethanone;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C9H8O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H;1-7H,(H,10,11)/b;7-6+
InChIKeyYJFGZUSWWCQXPR-UETGHTDLSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one
CID 101166440
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of diphenylmethanone;(E)-3-phenylprop-2-enoic acid (CID 70019468) is diphenylmethanone;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for diphenylmethanone;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for diphenylmethanone;(E)-3-phenylprop-2-enoic acid is O=C(O)/C=C/c1ccccc1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;(E)-3-phenylprop-2-enoic acid?
The InChIKey is YJFGZUSWWCQXPR-UETGHTDLSA-N. The full InChI is InChI=1S/C13H10O.C9H8O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H;1-7H,(H,10,11)/b;7-6+.
What are the key properties of diphenylmethanone;(E)-3-phenylprop-2-enoic acid?
diphenylmethanone;(E)-3-phenylprop-2-enoic acid has a molecular weight of 330.38 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70019468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).