2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid

C21H21F2NO4 — CID 120551325

IUPAC2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1(c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C21H21F2NO4/c22-15-6-7-17(18(23)13-15)21(9-11-28-12-10-21)24-19(25)8-5-14-3-1-2-4-16(14)20(26)27/h1-4,6-7,13H,5,8-12H2,(H,24,25)(H,26,27)
InChIKeyIELDNNPJDBBBQO-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid

2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120551325) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID120551325
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1(c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C21H21F2NO4/c22-15-6-7-17(18(23)13-15)21(9-11-28-12-10-21)24-19(25)8-5-14-3-1-2-4-16(14)20(26)27/h1-4,6-7,13H,5,8-12H2,(H,24,25)(H,26,27)
InChIKeyIELDNNPJDBBBQO-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

(2R)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-hydroxy-2-phenylacetamide
CID 97248230
4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110481806
N-[4-(2,4-difluorophenyl)oxan-4-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 97083131
N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-methylfuran-3-carboxamide
CID 136534009
N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 75393612
3-cyano-N-[4-(2,4-difluorophenyl)oxan-4-yl]benzamide
CID 75392620
N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 75393613
2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-oxoethyl]benzoic acid
CID 106296960
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294978
2-[3-[[1-(5-ethyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]-3-oxopropyl]benzoic acid
CID 120549906
4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110465781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid (CID 120551325) is 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)NC1(c2ccc(F)cc2F)CCOCC1.
What is the InChIKey of 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is IELDNNPJDBBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c22-15-6-7-17(18(23)13-15)21(9-11-28-12-10-21)24-19(25)8-5-14-3-1-2-4-16(14)20(26)27/h1-4,6-7,13H,5,8-12H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid?
2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120551325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).