1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione

C21H16O2 — CID 139710300

IUPAC1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
SMILESCc1ccc(C(=O)C=CC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16O2/c1-15-6-8-17(9-7-15)20(22)12-13-21(23)19-11-10-16-4-2-3-5-18(16)14-19/h2-14H,1H3
InChIKeyPLRCOFDWMXNWPU-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.77
Rot. Bonds4

About 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione

1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione (PubChem CID 139710300) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
PubChem CID139710300
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
SMILESCc1ccc(C(=O)C=CC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16O2/c1-15-6-8-17(9-7-15)20(22)12-13-21(23)19-11-10-16-4-2-3-5-18(16)14-19/h2-14H,1H3
InChIKeyPLRCOFDWMXNWPU-UHFFFAOYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.77
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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Related Compounds

(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
CID 102019956
(E)-3-hydroxy-1-naphthalen-2-ylprop-2-en-1-one
CID 12782042
(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CID 6443879
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-1-naphthalen-2-ylhex-2-en-1-one
CID 22625485
(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
CID 130330850
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(3-methylphenyl)-naphthalen-2-ylmethanone
CID 15552635
2,2-bis(4-methylphenyl)-1-naphthalen-2-ylethanone
CID 56956568
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
anthracene;4-methylbenzoic acid
CID 175030135

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione (CID 139710300) is 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione is Cc1ccc(C(=O)C=CC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione?
The InChIKey is PLRCOFDWMXNWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-15-6-8-17(9-7-15)20(22)12-13-21(23)19-11-10-16-4-2-3-5-18(16)14-19/h2-14H,1H3.
What are the key properties of 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione?
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione has a molecular weight of 300.36 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione is sourced from PubChem (CID 139710300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).