2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione

C19H14O3 — CID 146979645

IUPAC2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
SMILESO=C(CC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C19H14O3/c20-15(10-13-6-2-1-3-7-13)11-14-12-18(21)16-8-4-5-9-17(16)19(14)22/h1-9,12H,10-11H2
InChIKeyAOBCNQSSNXYEIJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.19
Rot. Bonds4

About 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione

2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione (PubChem CID 146979645) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
PubChem CID146979645
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
SMILESO=C(CC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C19H14O3/c20-15(10-13-6-2-1-3-7-13)11-14-12-18(21)16-8-4-5-9-17(16)19(14)22/h1-9,12H,10-11H2
InChIKeyAOBCNQSSNXYEIJ-UHFFFAOYSA-N
XLogP3.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl(213C)propan-2-one
CID 100945080
2-(3-oxoinden-1-yl)acetic acid
CID 141275654
(1,4-dioxonaphthalen-2-yl)methyl propanoate
CID 139943491
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
1-iodo-3-phenylpropan-2-one
CID 11425437
2-heptylnaphthalene-1,4-dione
CID 3016258
2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione
CID 164978173
lithium 2-phenylacetate
CID 19205773
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
CID 139943427
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
CID 19359037

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione?
The IUPAC name of 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione (CID 146979645) is 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione is O=C(CC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione?
The InChIKey is AOBCNQSSNXYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c20-15(10-13-6-2-1-3-7-13)11-14-12-18(21)16-8-4-5-9-17(16)19(14)22/h1-9,12H,10-11H2.
What are the key properties of 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione?
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione has a molecular weight of 290.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione is sourced from PubChem (CID 146979645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).