2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid

C22H24FNO4 — CID 66604258

IUPAC2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)cc1CNCCC(=O)C1CC1
InChIInChI=1S/C22H24FNO4/c1-28-21-7-2-14(11-22(26)27)10-19(21)18-6-5-17(23)12-16(18)13-24-9-8-20(25)15-3-4-15/h2,5-7,10,12,15,24H,3-4,8-9,11,13H2,1H3,(H,26,27)
InChIKeyQREIEFLFVRXXDQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.59
Rot. Bonds10

About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66604258) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
PubChem CID66604258
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)cc1CNCCC(=O)C1CC1
InChIInChI=1S/C22H24FNO4/c1-28-21-7-2-14(11-22(26)27)10-19(21)18-6-5-17(23)12-16(18)13-24-9-8-20(25)15-3-4-15/h2,5-7,10,12,15,24H,3-4,8-9,11,13H2,1H3,(H,26,27)
InChIKeyQREIEFLFVRXXDQ-UHFFFAOYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid (CID 66604258) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)cc1CNCCC(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is QREIEFLFVRXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-28-21-7-2-14(11-22(26)27)10-19(21)18-6-5-17(23)12-16(18)13-24-9-8-20(25)15-3-4-15/h2,5-7,10,12,15,24H,3-4,8-9,11,13H2,1H3,(H,26,27).
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 385.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66604258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).