7-oxo-5,7-diphenylhept-2-enoic acid

C19H18O3 — CID 71390061

IUPAC7-oxo-5,7-diphenylhept-2-enoic acid
SMILESO=C(O)C=CCC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c20-18(16-10-5-2-6-11-16)14-17(12-7-13-19(21)22)15-8-3-1-4-9-15/h1-11,13,17H,12,14H2,(H,21,22)
InChIKeyMJSVXQZXAIBFJI-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.07
Rot. Bonds7

About 7-oxo-5,7-diphenylhept-2-enoic acid

7-oxo-5,7-diphenylhept-2-enoic acid (PubChem CID 71390061) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 7-oxo-5,7-diphenylhept-2-enoic acid.

Molecular Properties

Compound Name7-oxo-5,7-diphenylhept-2-enoic acid
PubChem CID71390061
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name7-oxo-5,7-diphenylhept-2-enoic acid
SMILESO=C(O)C=CCC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c20-18(16-10-5-2-6-11-16)14-17(12-7-13-19(21)22)15-8-3-1-4-9-15/h1-11,13,17H,12,14H2,(H,21,22)
InChIKeyMJSVXQZXAIBFJI-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.07
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

(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
(3R)-1,3-diphenylpentan-1-one
CID 11042799
5-hydroxy-1,3,5-triphenylpentan-1-one
CID 11727250
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
(E,3R)-7-oxo-3,7-diphenylhept-5-enal
CID 134950944
4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
CID 134948224
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
14-bromo-1,3-diphenyltetradecan-1-one
CID 135391784
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(3R)-7-methyl-1,3,5-triphenylocta-5,6-dien-1-one
CID 101258032

Frequently Asked Questions

What is the IUPAC name of 7-oxo-5,7-diphenylhept-2-enoic acid?
The IUPAC name of 7-oxo-5,7-diphenylhept-2-enoic acid (CID 71390061) is 7-oxo-5,7-diphenylhept-2-enoic acid.
What is the SMILES notation for 7-oxo-5,7-diphenylhept-2-enoic acid?
The canonical SMILES for 7-oxo-5,7-diphenylhept-2-enoic acid is O=C(O)C=CCC(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 7-oxo-5,7-diphenylhept-2-enoic acid?
The InChIKey is MJSVXQZXAIBFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c20-18(16-10-5-2-6-11-16)14-17(12-7-13-19(21)22)15-8-3-1-4-9-15/h1-11,13,17H,12,14H2,(H,21,22).
What are the key properties of 7-oxo-5,7-diphenylhept-2-enoic acid?
7-oxo-5,7-diphenylhept-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5,7-diphenylhept-2-enoic acid is sourced from PubChem (CID 71390061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).