but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C25H30O3 — CID 143660230

IUPACbut-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCC.CCOC(=O)C1(c2ccccc2)CC[C@@H](C(C)=O)c2ccccc21
InChIInChI=1S/C21H22O3.C4H8/c1-3-24-20(23)21(16-9-5-4-6-10-16)14-13-17(15(2)22)18-11-7-8-12-19(18)21;1-3-4-2/h4-12,17H,3,13-14H2,1-2H3;3H,1,4H2,2H3/t17-,21?;/m0./s1
InChIKeyJSYXDTDAERQGMI-JJTBHEEUSA-N
MW378.51 g/mol
LogP5.58
Rot. Bonds5

About but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 143660230) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namebut-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID143660230
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Namebut-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCC.CCOC(=O)C1(c2ccccc2)CC[C@@H](C(C)=O)c2ccccc21
InChIInChI=1S/C21H22O3.C4H8/c1-3-24-20(23)21(16-9-5-4-6-10-16)14-13-17(15(2)22)18-11-7-8-12-19(18)21;1-3-4-2/h4-12,17H,3,13-14H2,1-2H3;3H,1,4H2,2H3/t17-,21?;/m0./s1
InChIKeyJSYXDTDAERQGMI-JJTBHEEUSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 67149549
4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025330
ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150744
ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150736
ethyl 4-(3-benzamidopropylcarbamoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149536
ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150752
ethyl (1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl (1S)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl 4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 157161340
ethyl 4-phenyl-4-(propylcarbamoyl)-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 58025530
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
ethyl 4-formyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 143660041
(1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025593
1-O-[(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-O-[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (1R,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
CID 124894508

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 143660230) is but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is C=CCC.CCOC(=O)C1(c2ccccc2)CC[C@@H](C(C)=O)c2ccccc21.
What is the InChIKey of but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is JSYXDTDAERQGMI-JJTBHEEUSA-N. The full InChI is InChI=1S/C21H22O3.C4H8/c1-3-24-20(23)21(16-9-5-4-6-10-16)14-13-17(15(2)22)18-11-7-8-12-19(18)21;1-3-4-2/h4-12,17H,3,13-14H2,1-2H3;3H,1,4H2,2H3/t17-,21?;/m0./s1.
What are the key properties of but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 143660230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).