[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate

C19H16O3 — CID 754458

IUPAC[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-13(20)22-17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)19(16)21/h2-7,10-12H,8-9H2,1H3/b16-12+
InChIKeyOFJGCFGXTCAJNK-FOWTUZBSSA-N
MW292.33 g/mol
LogP3.82
Rot. Bonds2

About [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate

[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate (PubChem CID 754458) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
PubChem CID754458
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-13(20)22-17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)19(16)21/h2-7,10-12H,8-9H2,1H3/b16-12+
InChIKeyOFJGCFGXTCAJNK-FOWTUZBSSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
CID 9028175
2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175422921
2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 76871265
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid
CID 52794130
(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 45028857
benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
CID 158089765
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate (CID 754458) is [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\CCc3ccccc3C2=O)cc1.
What is the InChIKey of [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate?
The InChIKey is OFJGCFGXTCAJNK-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16O3/c1-13(20)22-17-10-6-14(7-11-17)12-16-9-8-15-4-2-3-5-18(15)19(16)21/h2-7,10-12H,8-9H2,1H3/b16-12+.
What are the key properties of [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate?
[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate has a molecular weight of 292.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 754458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).