2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid

C14H16INO4 — CID 119247963

IUPAC2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCOC(CC(=O)O)C2)cc1I
InChIInChI=1S/C14H16INO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-11(8-16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyNHLZGQJHQNNJSJ-UHFFFAOYSA-N
MW389.19 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid

2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid (PubChem CID 119247963) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
PubChem CID119247963
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCOC(CC(=O)O)C2)cc1I
InChIInChI=1S/C14H16INO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-11(8-16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyNHLZGQJHQNNJSJ-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
2-[4-(4-amino-3-fluorobenzoyl)morpholin-2-yl]acetic acid
CID 66434587
2-[(2S)-4-[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124695396
2-[4-(5-chloro-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82883345
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(3-ethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248791
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124702697
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)morpholin-2-yl]acetic acid
CID 119248398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid (CID 119247963) is 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid is Cc1ccc(C(=O)N2CCOC(CC(=O)O)C2)cc1I.
What is the InChIKey of 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is NHLZGQJHQNNJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-11(8-16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid?
2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 389.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 119247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).