(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C17H12ClFO — CID 67620772

IUPAC(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C\c2ccc(F)c(Cl)c2)CCc2ccccc21
InChIInChI=1S/C17H12ClFO/c18-15-10-11(5-8-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-5,8-10H,6-7H2/b13-9-
InChIKeyMQIGZGCGJGAYDT-LCYFTJDESA-N
MW286.73 g/mol
LogP4.69
Rot. Bonds1

About (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 67620772) has the molecular formula C17H12ClFO and a molecular weight of 286.73 g/mol. Its IUPAC name is (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID67620772
Molecular FormulaC17H12ClFO
Molecular Weight286.73 g/mol
Exact Mass286.06
IUPAC Name(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C\c2ccc(F)c(Cl)c2)CCc2ccccc21
InChIInChI=1S/C17H12ClFO/c18-15-10-11(5-8-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-5,8-10H,6-7H2/b13-9-
InChIKeyMQIGZGCGJGAYDT-LCYFTJDESA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 67620772) is (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C\c2ccc(F)c(Cl)c2)CCc2ccccc21.
What is the InChIKey of (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is MQIGZGCGJGAYDT-LCYFTJDESA-N. The full InChI is InChI=1S/C17H12ClFO/c18-15-10-11(5-8-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-5,8-10H,6-7H2/b13-9-.
What are the key properties of (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 286.73 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 67620772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).