dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C24H22ClNO5 — CID 153400381

IUPACdimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3cccc(Cl)c3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H22ClNO5/c1-29-22(27)20-18-11-12-24(31-18,21(20)23(28)30-2)19(26-17-9-4-3-5-10-17)14-15-7-6-8-16(25)13-15/h3-13,18-19,26H,14H2,1-2H3
InChIKeyXXLSSUWKFGGKNN-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.71
Rot. Bonds7

About dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 153400381) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID153400381
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namedimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3cccc(Cl)c3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H22ClNO5/c1-29-22(27)20-18-11-12-24(31-18,21(20)23(28)30-2)19(26-17-9-4-3-5-10-17)14-15-7-6-8-16(25)13-15/h3-13,18-19,26H,14H2,1-2H3
InChIKeyXXLSSUWKFGGKNN-UHFFFAOYSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 146331212
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331213
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 71560346
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
ethyl (1R,4S)-1-[(S)-anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2,6-diethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331101
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 153400381) is dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(Cc3cccc(Cl)c3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is XXLSSUWKFGGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-29-22(27)20-18-11-12-24(31-18,21(20)23(28)30-2)19(26-17-9-4-3-5-10-17)14-15-7-6-8-16(25)13-15/h3-13,18-19,26H,14H2,1-2H3.
What are the key properties of dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 153400381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).