(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal

C20H20O3 — CID 134950945

IUPAC(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
SMILESCOc1ccc(C(=O)/C=C/C[C@H](CC=O)c2ccccc2)cc1
InChIInChI=1S/C20H20O3/c1-23-19-12-10-18(11-13-19)20(22)9-5-8-17(14-15-21)16-6-3-2-4-7-16/h2-7,9-13,15,17H,8,14H2,1H3/b9-5+/t17-/m1/s1
InChIKeyGDHJEYXYYUZBFX-HFTQHKIXSA-N
MW308.38 g/mol
LogP4.20
Rot. Bonds8

About (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal

(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal (PubChem CID 134950945) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal.

Molecular Properties

Compound Name(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
PubChem CID134950945
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
SMILESCOc1ccc(C(=O)/C=C/C[C@H](CC=O)c2ccccc2)cc1
InChIInChI=1S/C20H20O3/c1-23-19-12-10-18(11-13-19)20(22)9-5-8-17(14-15-21)16-6-3-2-4-7-16/h2-7,9-13,15,17H,8,14H2,1H3/b9-5+/t17-/m1/s1
InChIKeyGDHJEYXYYUZBFX-HFTQHKIXSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-7-oxo-3,7-diphenylhept-5-enal
CID 134950944
(E,3R)-3-phenylhept-5-enal
CID 102328928
(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
CID 141330437
(E)-1-(4-methoxyphenyl)-9-phenylnon-2-en-1-one
CID 10734633
2-benzhydrylimino-1-(4-methoxyphenyl)ethanone
CID 139818833
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
N-(5-hydroxy-3-phenylpentyl)-4-methoxybenzamide
CID 121112144

Frequently Asked Questions

What is the IUPAC name of (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal?
The IUPAC name of (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal (CID 134950945) is (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal.
What is the SMILES notation for (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal?
The canonical SMILES for (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal is COc1ccc(C(=O)/C=C/C[C@H](CC=O)c2ccccc2)cc1.
What is the InChIKey of (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal?
The InChIKey is GDHJEYXYYUZBFX-HFTQHKIXSA-N. The full InChI is InChI=1S/C20H20O3/c1-23-19-12-10-18(11-13-19)20(22)9-5-8-17(14-15-21)16-6-3-2-4-7-16/h2-7,9-13,15,17H,8,14H2,1H3/b9-5+/t17-/m1/s1.
What are the key properties of (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal?
(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal has a molecular weight of 308.38 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal is sourced from PubChem (CID 134950945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).