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

C25H23N3O7 — CID 58602833

IUPAC2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H23N3O7/c29-23(30)17-35-22-8-4-7-21-24(22)34-16-15-26(21)13-14-27(19-5-2-1-3-6-19)25(31)18-9-11-20(12-10-18)28(32)33/h1-12H,13-17H2,(H,29,30)
InChIKeyNBVUHXRRZKMPGC-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.60
Rot. Bonds9

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

2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 58602833) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID58602833
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H23N3O7/c29-23(30)17-35-22-8-4-7-21-24(22)34-16-15-26(21)13-14-27(19-5-2-1-3-6-19)25(31)18-9-11-20(12-10-18)28(32)33/h1-12H,13-17H2,(H,29,30)
InChIKeyNBVUHXRRZKMPGC-UHFFFAOYSA-N
XLogP3.60
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 58602833) is 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is NBVUHXRRZKMPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c29-23(30)17-35-22-8-4-7-21-24(22)34-16-15-26(21)13-14-27(19-5-2-1-3-6-19)25(31)18-9-11-20(12-10-18)28(32)33/h1-12H,13-17H2,(H,29,30).
What are the key properties of 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 477.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 58602833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).