2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid

C18H26FNO6 — CID 87594553

IUPAC2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid
SMILESCc1c(OCCF)ccc(C(=O)O)c1OC(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO6/c1-11-13(24-10-9-19)6-5-12(17(22)23)16(11)25-14(20)7-8-15(21)26-18(2,3)4/h5-6,14H,7-10,20H2,1-4H3,(H,22,23)
InChIKeyHTWCLLSTQMBBRL-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.83
Rot. Bonds9

About 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid

2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid (PubChem CID 87594553) has the molecular formula C18H26FNO6 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid
PubChem CID87594553
Molecular FormulaC18H26FNO6
Molecular Weight371.41 g/mol
Exact Mass371.17
IUPAC Name2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid
SMILESCc1c(OCCF)ccc(C(=O)O)c1OC(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO6/c1-11-13(24-10-9-19)6-5-12(17(22)23)16(11)25-14(20)7-8-15(21)26-18(2,3)4/h5-6,14H,7-10,20H2,1-4H3,(H,22,23)
InChIKeyHTWCLLSTQMBBRL-UHFFFAOYSA-N
XLogP2.83
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid?
The IUPAC name of 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid (CID 87594553) is 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid is Cc1c(OCCF)ccc(C(=O)O)c1OC(N)CCC(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid?
The InChIKey is HTWCLLSTQMBBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO6/c1-11-13(24-10-9-19)6-5-12(17(22)23)16(11)25-14(20)7-8-15(21)26-18(2,3)4/h5-6,14H,7-10,20H2,1-4H3,(H,22,23).
What are the key properties of 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid?
2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid has a molecular weight of 371.41 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid is sourced from PubChem (CID 87594553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).