(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid

C18H25NO5 — CID 67546578

IUPAC(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid
SMILESCOCCCCN1C(=O)[C@@H](C(C)C)Oc2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C18H25NO5/c1-11(2)16-17(20)19(7-5-6-8-23-4)14-10-13(18(21)22)12(3)9-15(14)24-16/h9-11,16H,5-8H2,1-4H3,(H,21,22)/t16-/m1/s1
InChIKeyCMHUQNWVSYTNCM-MRXNPFEDSA-N
MW335.40 g/mol
LogP2.87
Rot. Bonds7

About (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid

(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid (PubChem CID 67546578) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid
PubChem CID67546578
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid
SMILESCOCCCCN1C(=O)[C@@H](C(C)C)Oc2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C18H25NO5/c1-11(2)16-17(20)19(7-5-6-8-23-4)14-10-13(18(21)22)12(3)9-15(14)24-16/h9-11,16H,5-8H2,1-4H3,(H,21,22)/t16-/m1/s1
InChIKeyCMHUQNWVSYTNCM-MRXNPFEDSA-N
XLogP2.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid (CID 67546578) is (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid is COCCCCN1C(=O)[C@@H](C(C)C)Oc2cc(C)c(C(=O)O)cc21.
What is the InChIKey of (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is CMHUQNWVSYTNCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)16-17(20)19(7-5-6-8-23-4)14-10-13(18(21)22)12(3)9-15(14)24-16/h9-11,16H,5-8H2,1-4H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid?
(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 67546578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).