2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid

C25H27FN2O5 — CID 22137681

IUPAC2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)C(=O)O
InChIInChI=1S/C25H27FN2O5/c1-3-23-27-21(18-7-9-19(26)10-8-18)16-24(29)28(23)13-14-33-20-11-5-17(6-12-20)15-22(25(30)31)32-4-2/h5-12,16,22H,3-4,13-15H2,1-2H3,(H,30,31)
InChIKeyNXIRANDZMRUOBU-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.72
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 22137681) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID22137681
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)C(=O)O
InChIInChI=1S/C25H27FN2O5/c1-3-23-27-21(18-7-9-19(26)10-8-18)16-24(29)28(23)13-14-33-20-11-5-17(6-12-20)15-22(25(30)31)32-4-2/h5-12,16,22H,3-4,13-15H2,1-2H3,(H,30,31)
InChIKeyNXIRANDZMRUOBU-UHFFFAOYSA-N
XLogP3.72
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-2-(4-((6-(ethoxycarbonyl)-5-(4-fluorophenyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-2-ylidene)methyl)phenoxy)acetic acid
CID 16411773
2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 3827190
(4-{(Z)-[6-(ethoxycarbonyl)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene]methyl}phenoxy)acetic acid
CID 5933739
[4-[[6-[(3-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2,4-oxadiazin-4-yl]methyl]phenyl] acetate
CID 132468513
(2S)-3-(4-{2-[(2,4-Difluorobenzyl)(octyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropanoic acid
CID 11156404
(2S)-3-(4-{2-[(Cyclohexylmethyl)(2,4-difluorobenzyl)amino]-2-oxoethoxy}phenyl)-2-ethoxypropanoic acid
CID 11191015
(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 11283008
(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11293366
(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid
CID 11328953
(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11362900
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11363991
(2S)-2-Ethoxy-3-(4-{2-[ethyl(2-fluorobenzyl)amino]-2-oxoethoxy}phenyl)propanoic acid
CID 11384129

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid (CID 22137681) is 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is NXIRANDZMRUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-3-23-27-21(18-7-9-19(26)10-8-18)16-24(29)28(23)13-14-33-20-11-5-17(6-12-20)15-22(25(30)31)32-4-2/h5-12,16,22H,3-4,13-15H2,1-2H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 454.50 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).