2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione

C19H17BrN2O3 — CID 10172988

IUPAC2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione
SMILESO=C1C(CCN2CCCC2)=CC(=O)c2oc(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C19H17BrN2O3/c20-14-5-3-12(4-6-14)19-21-16-17(24)13(11-15(23)18(16)25-19)7-10-22-8-1-2-9-22/h3-6,11H,1-2,7-10H2
InChIKeyTWCVFMCHTYMCDL-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione

2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione (PubChem CID 10172988) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione
PubChem CID10172988
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione
SMILESO=C1C(CCN2CCCC2)=CC(=O)c2oc(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C19H17BrN2O3/c20-14-5-3-12(4-6-14)19-21-16-17(24)13(11-15(23)18(16)25-19)7-10-22-8-1-2-9-22/h3-6,11H,1-2,7-10H2
InChIKeyTWCVFMCHTYMCDL-UHFFFAOYSA-N
XLogP3.90
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione (CID 10172988) is 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione is O=C1C(CCN2CCCC2)=CC(=O)c2oc(-c3ccc(Br)cc3)nc21.
What is the InChIKey of 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is TWCVFMCHTYMCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-14-5-3-12(4-6-14)19-21-16-17(24)13(11-15(23)18(16)25-19)7-10-22-8-1-2-9-22/h3-6,11H,1-2,7-10H2.
What are the key properties of 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione?
2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 401.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 10172988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).