(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one

C17H13ClO — CID 155364648

IUPAC(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO/c18-15-9-8-13-6-7-14(17(19)16(13)11-15)10-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2/b14-10+
InChIKeyPKHCWAGIDACIGG-GXDHUFHOSA-N
MW268.74 g/mol
LogP4.55
Rot. Bonds1

About (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one

(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one (PubChem CID 155364648) has the molecular formula C17H13ClO and a molecular weight of 268.74 g/mol. Its IUPAC name is (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
PubChem CID155364648
Molecular FormulaC17H13ClO
Molecular Weight268.74 g/mol
Exact Mass268.07
IUPAC Name(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO/c18-15-9-8-13-6-7-14(17(19)16(13)11-15)10-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2/b14-10+
InChIKeyPKHCWAGIDACIGG-GXDHUFHOSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.55
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 (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one (CID 155364648) is (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccccc2)CCc2ccc(Cl)cc21.
What is the InChIKey of (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one?
The InChIKey is PKHCWAGIDACIGG-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H13ClO/c18-15-9-8-13-6-7-14(17(19)16(13)11-15)10-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2/b14-10+.
What are the key properties of (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one?
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one has a molecular weight of 268.74 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 155364648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).