(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one

C18H13ClO3 — CID 9185680

IUPAC(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(Cl)c3c(c2)OCO3)CCc2ccccc21
InChIInChI=1S/C18H13ClO3/c19-15-8-11(9-16-18(15)22-10-21-16)7-13-6-5-12-3-1-2-4-14(12)17(13)20/h1-4,7-9H,5-6,10H2/b13-7+
InChIKeySUVUZMIXJVYLGZ-NTUHNPAUSA-N
MW312.75 g/mol
LogP4.28
Rot. Bonds1

About (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 9185680) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID9185680
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(Cl)c3c(c2)OCO3)CCc2ccccc21
InChIInChI=1S/C18H13ClO3/c19-15-8-11(9-16-18(15)22-10-21-16)7-13-6-5-12-3-1-2-4-14(12)17(13)20/h1-4,7-9H,5-6,10H2/b13-7+
InChIKeySUVUZMIXJVYLGZ-NTUHNPAUSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 9185680) is (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cc(Cl)c3c(c2)OCO3)CCc2ccccc21.
What is the InChIKey of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is SUVUZMIXJVYLGZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H13ClO3/c19-15-8-11(9-16-18(15)22-10-21-16)7-13-6-5-12-3-1-2-4-14(12)17(13)20/h1-4,7-9H,5-6,10H2/b13-7+.
What are the key properties of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 312.75 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 9185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).