2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione

C19H12O3 — CID 101464873

IUPAC2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione
SMILESO=C(/C=C/C1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H12O3/c20-17(13-6-2-1-3-7-13)11-10-14-12-18(21)15-8-4-5-9-16(15)19(14)22/h1-12H/b11-10+
InChIKeyAIUOPWDRJINMTD-ZHACJKMWSA-N
MW288.30 g/mol
LogP3.43
Rot. Bonds3

About 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione

2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione (PubChem CID 101464873) has the molecular formula C19H12O3 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione
PubChem CID101464873
Molecular FormulaC19H12O3
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Name2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione
SMILESO=C(/C=C/C1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H12O3/c20-17(13-6-2-1-3-7-13)11-10-14-12-18(21)15-8-4-5-9-16(15)19(14)22/h1-12H/b11-10+
InChIKeyAIUOPWDRJINMTD-ZHACJKMWSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
2-[(E)-2-nitroethenyl]naphthalene-1,4-dione
CID 10922290
10H-anthracen-9-one;(E)-1,3-diphenylprop-2-en-1-one
CID 158511219
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-phenyl-3-(2-pyrimidin-2-ylphenyl)prop-2-en-1-one
CID 175171565
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-[4-(2-hydroxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174731066
(3-oxoinden-1-yl) benzoate
CID 134124158
1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione (CID 101464873) is 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione is O=C(/C=C/C1=CC(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione?
The InChIKey is AIUOPWDRJINMTD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H12O3/c20-17(13-6-2-1-3-7-13)11-10-14-12-18(21)15-8-4-5-9-16(15)19(14)22/h1-12H/b11-10+.
What are the key properties of 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione?
2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione has a molecular weight of 288.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 101464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).