2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid

C16H20BrNO4 — CID 120521397

IUPAC2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(C(=O)NC2(CC(=O)O)CCOCC2)c(C)cc1Br
InChIInChI=1S/C16H20BrNO4/c1-10-8-13(17)11(2)7-12(10)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyQVZJUZXWHZINIF-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid

2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 120521397) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID120521397
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(C(=O)NC2(CC(=O)O)CCOCC2)c(C)cc1Br
InChIInChI=1S/C16H20BrNO4/c1-10-8-13(17)11(2)7-12(10)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyQVZJUZXWHZINIF-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214818
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214702
2-[4-[(2-hydroxy-3-methoxy-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 136552793
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[1-[(2,5-dimethylbenzoyl)amino]cyclopropyl]acetic acid
CID 136550006
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 104630465
2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 99578340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid (CID 120521397) is 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid is Cc1cc(C(=O)NC2(CC(=O)O)CCOCC2)c(C)cc1Br.
What is the InChIKey of 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is QVZJUZXWHZINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-10-8-13(17)11(2)7-12(10)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 370.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 120521397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).