(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one

C23H20O2 — CID 166741326

IUPAC(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one
SMILESC=C/C=C\C1=C(C)C(=O)C(C)=C/C1=C1/C=C(C)C(=O)c2ccccc21
InChIInChI=1S/C23H20O2/c1-5-6-9-17-16(4)22(24)14(2)12-20(17)21-13-15(3)23(25)19-11-8-7-10-18(19)21/h5-13H,1H2,2-4H3/b9-6-,21-20+
InChIKeyWLXGXBPKCVJFAM-VNNMAWERSA-N
MW328.41 g/mol
LogP5.17
Rot. Bonds2

About (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one

(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one (PubChem CID 166741326) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one.

Molecular Properties

Compound Name(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one
PubChem CID166741326
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one
SMILESC=C/C=C\C1=C(C)C(=O)C(C)=C/C1=C1/C=C(C)C(=O)c2ccccc21
InChIInChI=1S/C23H20O2/c1-5-6-9-17-16(4)22(24)14(2)12-20(17)21-13-15(3)23(25)19-11-8-7-10-18(19)21/h5-13H,1H2,2-4H3/b9-6-,21-20+
InChIKeyWLXGXBPKCVJFAM-VNNMAWERSA-N
XLogP5.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one?
The IUPAC name of (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one (CID 166741326) is (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one.
What is the SMILES notation for (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one?
The canonical SMILES for (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one is C=C/C=C\C1=C(C)C(=O)C(C)=C/C1=C1/C=C(C)C(=O)c2ccccc21.
What is the InChIKey of (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one?
The InChIKey is WLXGXBPKCVJFAM-VNNMAWERSA-N. The full InChI is InChI=1S/C23H20O2/c1-5-6-9-17-16(4)22(24)14(2)12-20(17)21-13-15(3)23(25)19-11-8-7-10-18(19)21/h5-13H,1H2,2-4H3/b9-6-,21-20+.
What are the key properties of (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one?
(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one has a molecular weight of 328.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one is sourced from PubChem (CID 166741326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).