(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one

C25H28O2 — CID 102600152

IUPAC(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
SMILESCC(=O)[C@]1(C/C=C/c2ccc(C(C)(C)C)cc2)CCc2ccccc2C1=O
InChIInChI=1S/C25H28O2/c1-18(26)25(17-15-20-9-5-6-10-22(20)23(25)27)16-7-8-19-11-13-21(14-12-19)24(2,3)4/h5-14H,15-17H2,1-4H3/b8-7+/t25-/m0/s1
InChIKeyPATJFIINFKERQQ-NJFIGMEYSA-N
MW360.50 g/mol
LogP5.79
Rot. Bonds4

About (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one

(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one (PubChem CID 102600152) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
PubChem CID102600152
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
SMILESCC(=O)[C@]1(C/C=C/c2ccc(C(C)(C)C)cc2)CCc2ccccc2C1=O
InChIInChI=1S/C25H28O2/c1-18(26)25(17-15-20-9-5-6-10-22(20)23(25)27)16-7-8-19-11-13-21(14-12-19)24(2,3)4/h5-14H,15-17H2,1-4H3/b8-7+/t25-/m0/s1
InChIKeyPATJFIINFKERQQ-NJFIGMEYSA-N
XLogP5.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one with MolForge

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Related Compounds

methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
CID 59771919
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
1-tert-butyl-4-(3-phenylprop-1-enyl)benzene
CID 71390379

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one (CID 102600152) is (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one is CC(=O)[C@]1(C/C=C/c2ccc(C(C)(C)C)cc2)CCc2ccccc2C1=O.
What is the InChIKey of (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one?
The InChIKey is PATJFIINFKERQQ-NJFIGMEYSA-N. The full InChI is InChI=1S/C25H28O2/c1-18(26)25(17-15-20-9-5-6-10-22(20)23(25)27)16-7-8-19-11-13-21(14-12-19)24(2,3)4/h5-14H,15-17H2,1-4H3/b8-7+/t25-/m0/s1.
What are the key properties of (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one?
(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one has a molecular weight of 360.50 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 102600152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).