2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid

C18H21NO5 — CID 119248212

IUPAC2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCOC(CC(=O)O)C3)oc12
InChIInChI=1S/C18H21NO5/c1-10-4-5-11(2)16-15(10)12(3)17(24-16)18(22)19-6-7-23-13(9-19)8-14(20)21/h4-5,13H,6-9H2,1-3H3,(H,20,21)
InChIKeyVOVFZTPLXVGHQA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid

2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 119248212) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
PubChem CID119248212
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCOC(CC(=O)O)C3)oc12
InChIInChI=1S/C18H21NO5/c1-10-4-5-11(2)16-15(10)12(3)17(24-16)18(22)19-6-7-23-13(9-19)8-14(20)21/h4-5,13H,6-9H2,1-3H3,(H,20,21)
InChIKeyVOVFZTPLXVGHQA-UHFFFAOYSA-N
XLogP2.67
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-4-(3,7-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697653
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
morpholin-4-yl-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 166191080
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[4-(5-chloro-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82883345
2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 119247963
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
2-[(2R)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 125134078
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid (CID 119248212) is 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid is Cc1ccc(C)c2c(C)c(C(=O)N3CCOC(CC(=O)O)C3)oc12.
What is the InChIKey of 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is VOVFZTPLXVGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10-4-5-11(2)16-15(10)12(3)17(24-16)18(22)19-6-7-23-13(9-19)8-14(20)21/h4-5,13H,6-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid?
2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).