2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

C23H29FN2O4 — CID 10136668

IUPAC2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-3-29-22(23(27)28)13-17-5-8-19(9-6-17)25-11-4-12-26-15-16(2)30-21-14-18(24)7-10-20(21)26/h5-10,14,16,22,25H,3-4,11-13,15H2,1-2H3,(H,27,28)
InChIKeyGYXAKDRNKCKVCV-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.95
Rot. Bonds10

About 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (PubChem CID 10136668) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
PubChem CID10136668
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-3-29-22(23(27)28)13-17-5-8-19(9-6-17)25-11-4-12-26-15-16(2)30-21-14-18(24)7-10-20(21)26/h5-10,14,16,22,25H,3-4,11-13,15H2,1-2H3,(H,27,28)
InChIKeyGYXAKDRNKCKVCV-UHFFFAOYSA-N
XLogP3.95
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (CID 10136668) is 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is CCOC(Cc1ccc(NCCCN2CC(C)Oc3cc(F)ccc32)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The InChIKey is GYXAKDRNKCKVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-3-29-22(23(27)28)13-17-5-8-19(9-6-17)25-11-4-12-26-15-16(2)30-21-14-18(24)7-10-20(21)26/h5-10,14,16,22,25H,3-4,11-13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[3-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 10136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).