4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C22H25BrN2O7 — CID 23991972

IUPAC4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C22H25BrN2O7/c1-5-30-20(27)17-12(3)24-13(4)18(21(28)31-6-2)19(17)22(29)32-11-16(26)25-15-9-7-8-14(23)10-15/h7-10,19,24H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyHSTUYYQAJBMEPK-UHFFFAOYSA-N
MW509.35 g/mol
LogP2.82
Rot. Bonds8

About 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 23991972) has the molecular formula C22H25BrN2O7 and a molecular weight of 509.35 g/mol. Its IUPAC name is 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID23991972
Molecular FormulaC22H25BrN2O7
Molecular Weight509.35 g/mol
Exact Mass508.08
IUPAC Name4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C22H25BrN2O7/c1-5-30-20(27)17-12(3)24-13(4)18(21(28)31-6-2)19(17)22(29)32-11-16(26)25-15-9-7-8-14(23)10-15/h7-10,19,24H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyHSTUYYQAJBMEPK-UHFFFAOYSA-N
XLogP2.82
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 23991972) is 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is HSTUYYQAJBMEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O7/c1-5-30-20(27)17-12(3)24-13(4)18(21(28)31-6-2)19(17)22(29)32-11-16(26)25-15-9-7-8-14(23)10-15/h7-10,19,24H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 509.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 23991972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).