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

C18H16O2 — CID 695537

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+
InChIKeyQYTJDCMWDKBJFO-NTCAYCPXSA-N
MW264.32 g/mol
LogP3.91
Rot. Bonds2

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

(2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 695537) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID695537
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+
InChIKeyQYTJDCMWDKBJFO-NTCAYCPXSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 695537) is (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is QYTJDCMWDKBJFO-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 695537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).