diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate

C20H22BrNO4 — CID 2925625

IUPACdiethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrNO4/c1-3-25-19(23)17(20(24)26-4-2)18(14-9-6-5-7-10-14)22-16-12-8-11-15(21)13-16/h5-13,17-18,22H,3-4H2,1-2H3
InChIKeyPBLAIHIERLJEDW-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.34
Rot. Bonds8

About diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate

diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate (PubChem CID 2925625) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate
PubChem CID2925625
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namediethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrNO4/c1-3-25-19(23)17(20(24)26-4-2)18(14-9-6-5-7-10-14)22-16-12-8-11-15(21)13-16/h5-13,17-18,22H,3-4H2,1-2H3
InChIKeyPBLAIHIERLJEDW-UHFFFAOYSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate (CID 2925625) is diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate?
The InChIKey is PBLAIHIERLJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-25-19(23)17(20(24)26-4-2)18(14-9-6-5-7-10-14)22-16-12-8-11-15(21)13-16/h5-13,17-18,22H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate?
diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate has a molecular weight of 420.30 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-bromoanilino)-phenylmethyl]propanedioate is sourced from PubChem (CID 2925625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).