(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C18H15ClO2 — CID 22918690

IUPAC(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cl
InChIInChI=1S/C18H15ClO2/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11H,7-8H2,1H3/b14-10+
InChIKeyGCAZPJHRWOPIGF-GXDHUFHOSA-N
MW298.77 g/mol
LogP4.56
Rot. Bonds2

About (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 22918690) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID22918690
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cl
InChIInChI=1S/C18H15ClO2/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11H,7-8H2,1H3/b14-10+
InChIKeyGCAZPJHRWOPIGF-GXDHUFHOSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 6062743
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1212726
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1212729
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 22918690) is (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cl.
What is the InChIKey of (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is GCAZPJHRWOPIGF-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15ClO2/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11H,7-8H2,1H3/b14-10+.
What are the key properties of (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 298.77 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22918690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).