ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C28H31F2N3O4 — CID 146331295

IUPACethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1F)O2
InChIInChI=1S/C28H31F2N3O4/c1-4-36-27(35)25-24(26(34)31-14-15-33(2)3)22-12-13-28(25,37-22)23(16-18-8-6-5-7-9-18)32-21-11-10-19(29)17-20(21)30/h5-13,17,22-23,32H,4,14-16H2,1-3H3,(H,31,34)
InChIKeyKXDNJWZWXMLUIQ-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.23
Rot. Bonds11

About ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331295) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID146331295
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Nameethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1F)O2
InChIInChI=1S/C28H31F2N3O4/c1-4-36-27(35)25-24(26(34)31-14-15-33(2)3)22-12-13-28(25,37-22)23(16-18-8-6-5-7-9-18)32-21-11-10-19(29)17-20(21)30/h5-13,17,22-23,32H,4,14-16H2,1-3H3,(H,31,34)
InChIKeyKXDNJWZWXMLUIQ-UHFFFAOYSA-N
XLogP3.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331295) is ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C(=O)NCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1F)O2.
What is the InChIKey of ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is KXDNJWZWXMLUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-4-36-27(35)25-24(26(34)31-14-15-33(2)3)22-12-13-28(25,37-22)23(16-18-8-6-5-7-9-18)32-21-11-10-19(29)17-20(21)30/h5-13,17,22-23,32H,4,14-16H2,1-3H3,(H,31,34).
What are the key properties of ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).