benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one

C34H30O3 — CID 158089765

IUPACbenzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccccc21.O=C1CCCc2ccccc21.O=Cc1ccccc1
InChIInChI=1S/C17H14O.C10H10O.C7H6O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17;11-10-7-3-5-8-4-1-2-6-9(8)10;8-6-7-4-2-1-3-5-7/h1-9,12H,10-11H2;1-2,4,6H,3,5,7H2;1-6H/b15-12+;;
InChIKeyFNYMSNNSQBQEHJ-BXHFOUFMSA-N
MW486.61 g/mol
LogP7.60
Rot. Bonds2

About benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one

benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158089765) has the molecular formula C34H30O3 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Namebenzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
PubChem CID158089765
Molecular FormulaC34H30O3
Molecular Weight486.61 g/mol
Exact Mass486.22
IUPAC Namebenzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccccc21.O=C1CCCc2ccccc21.O=Cc1ccccc1
InChIInChI=1S/C17H14O.C10H10O.C7H6O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17;11-10-7-3-5-8-4-1-2-6-9(8)10;8-6-7-4-2-1-3-5-7/h1-9,12H,10-11H2;1-2,4,6H,3,5,7H2;1-6H/b15-12+;;
InChIKeyFNYMSNNSQBQEHJ-BXHFOUFMSA-N
XLogP7.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 57.60
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

(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604
(6Z)-6-[(3-methylphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 92525608
(6E)-6-[(3-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469394
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 163907659
[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
CID 754458
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one (CID 158089765) is benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one is O=C1/C(=C/c2ccccc2)CCc2ccccc21.O=C1CCCc2ccccc21.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is FNYMSNNSQBQEHJ-BXHFOUFMSA-N. The full InChI is InChI=1S/C17H14O.C10H10O.C7H6O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17;11-10-7-3-5-8-4-1-2-6-9(8)10;8-6-7-4-2-1-3-5-7/h1-9,12H,10-11H2;1-2,4,6H,3,5,7H2;1-6H/b15-12+;;.
What are the key properties of benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one?
benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 486.61 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158089765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).