4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one

C21H18O2 — CID 139331834

IUPAC4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one
SMILESC=C/C=C\C1=C(C)C(=O)C=CC1C1C=CC(=O)c2ccccc21
InChIInChI=1S/C21H18O2/c1-3-4-7-15-14(2)20(22)12-10-17(15)18-11-13-21(23)19-9-6-5-8-16(18)19/h3-13,17-18H,1H2,2H3/b7-4-
InChIKeyGBSSBIUVOARULH-DAXSKMNVSA-N
MW302.37 g/mol
LogP4.34
Rot. Bonds3

About 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one

4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one (PubChem CID 139331834) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one.

Molecular Properties

Compound Name4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one
PubChem CID139331834
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one
SMILESC=C/C=C\C1=C(C)C(=O)C=CC1C1C=CC(=O)c2ccccc21
InChIInChI=1S/C21H18O2/c1-3-4-7-15-14(2)20(22)12-10-17(15)18-11-13-21(23)19-9-6-5-8-16(18)19/h3-13,17-18H,1H2,2H3/b7-4-
InChIKeyGBSSBIUVOARULH-DAXSKMNVSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123732290
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2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one
CID 23249517
3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane
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2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one
CID 166741326
2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine
CID 143038959
CID 174824034
CID 174824034
9-methyl-9H-fluorene;prop-1-ene
CID 145012304
tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
CID 142119256
4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
CID 158641233
ethane;naphthalene-1,4-dione
CID 54088717

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one?
The IUPAC name of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one (CID 139331834) is 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one.
What is the SMILES notation for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one?
The canonical SMILES for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one is C=C/C=C\C1=C(C)C(=O)C=CC1C1C=CC(=O)c2ccccc21.
What is the InChIKey of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one?
The InChIKey is GBSSBIUVOARULH-DAXSKMNVSA-N. The full InChI is InChI=1S/C21H18O2/c1-3-4-7-15-14(2)20(22)12-10-17(15)18-11-13-21(23)19-9-6-5-8-16(18)19/h3-13,17-18H,1H2,2H3/b7-4-.
What are the key properties of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one?
4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one has a molecular weight of 302.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one is sourced from PubChem (CID 139331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).