3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid

C25H25FN2O6 — CID 22050590

IUPAC3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)O)ccc2C)c(=O)c1
InChIInChI=1S/C25H25FN2O6/c1-4-33-25(32)27-13-19-10-20(26)8-7-18(19)14-34-21-9-16(3)28(23(29)12-21)22-11-17(24(30)31)6-5-15(22)2/h5-12H,4,13-14H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyIWNIBIKDNPXJDE-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.12
Rot. Bonds8

About 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid

3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid (PubChem CID 22050590) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
PubChem CID22050590
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)O)ccc2C)c(=O)c1
InChIInChI=1S/C25H25FN2O6/c1-4-33-25(32)27-13-19-10-20(26)8-7-18(19)14-34-21-9-16(3)28(23(29)12-21)22-11-17(24(30)31)6-5-15(22)2/h5-12H,4,13-14H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyIWNIBIKDNPXJDE-UHFFFAOYSA-N
XLogP4.12
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-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 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid (CID 22050590) is 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid is CCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)O)ccc2C)c(=O)c1.
What is the InChIKey of 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The InChIKey is IWNIBIKDNPXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6/c1-4-33-25(32)27-13-19-10-20(26)8-7-18(19)14-34-21-9-16(3)28(23(29)12-21)22-11-17(24(30)31)6-5-15(22)2/h5-12H,4,13-14H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid has a molecular weight of 468.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 22050590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).