3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid

C21H22F3NO5 — CID 108797098

IUPAC3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C21H22F3NO5/c1-3-10-30-17-9-6-14(11-18(17)29-2)16(12-19(26)27)25-20(28)13-4-7-15(8-5-13)21(22,23)24/h4-9,11,16H,3,10,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQEAUJFDUZOERAW-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.45
Rot. Bonds9

About 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid

3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 108797098) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID108797098
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C21H22F3NO5/c1-3-10-30-17-9-6-14(11-18(17)29-2)16(12-19(26)27)25-20(28)13-4-7-15(8-5-13)21(22,23)24/h4-9,11,16H,3,10,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQEAUJFDUZOERAW-UHFFFAOYSA-N
XLogP4.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-(3-methoxy-4-propoxyphenyl)-3-[(2-phenylimidazo[1,2-a]pyridine-7-carbonyl)amino]propanoic acid
CID 108788489
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-propoxybenzamide
CID 133160886
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 108797098) is 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is QEAUJFDUZOERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-10-30-17-9-6-14(11-18(17)29-2)16(12-19(26)27)25-20(28)13-4-7-15(8-5-13)21(22,23)24/h4-9,11,16H,3,10,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 425.40 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 108797098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).