dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

C22H23NO4Se — CID 162349660

IUPACdimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2cccc(N)c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C22H23NO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14,23H2,1-2H3
InChIKeyDTGYREKPALKOAU-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.45
Rot. Bonds6

About dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 162349660) has the molecular formula C22H23NO4Se and a molecular weight of 444.39 g/mol. Its IUPAC name is dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID162349660
Molecular FormulaC22H23NO4Se
Molecular Weight444.39 g/mol
Exact Mass445.08
IUPAC Namedimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2cccc(N)c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C22H23NO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14,23H2,1-2H3
InChIKeyDTGYREKPALKOAU-UHFFFAOYSA-N
XLogP2.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750478
dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750490
dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 178069834
dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 178069840
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
CID 11215506
methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 67066037
methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate
CID 58304362
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
CID 101455584
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
2-[3-(3-aminophenyl)-4-methoxyphenyl]acetic acid
CID 176513636

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 162349660) is dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2cccc(N)c2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is DTGYREKPALKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14,23H2,1-2H3.
What are the key properties of dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 444.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 162349660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).