2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C25H22BrClN2O5 — CID 58602765

IUPAC2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrClN2O5/c26-18-6-10-20(11-7-18)29(25(32)17-4-8-19(27)9-5-17)13-12-28-14-15-33-24-21(28)2-1-3-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31)
InChIKeySHHJCILGWYEZKE-UHFFFAOYSA-N
MW545.82 g/mol
LogP5.11
Rot. Bonds8

About 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 58602765) has the molecular formula C25H22BrClN2O5 and a molecular weight of 545.82 g/mol. Its IUPAC name is 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID58602765
Molecular FormulaC25H22BrClN2O5
Molecular Weight545.82 g/mol
Exact Mass544.04
IUPAC Name2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrClN2O5/c26-18-6-10-20(11-7-18)29(25(32)17-4-8-19(27)9-5-17)13-12-28-14-15-33-24-21(28)2-1-3-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31)
InChIKeySHHJCILGWYEZKE-UHFFFAOYSA-N
XLogP5.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 58602765) is 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is SHHJCILGWYEZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O5/c26-18-6-10-20(11-7-18)29(25(32)17-4-8-19(27)9-5-17)13-12-28-14-15-33-24-21(28)2-1-3-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31).
What are the key properties of 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 545.82 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-bromo-N-(4-chlorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 58602765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).