4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

C22H25F2NO5 — CID 175244042

IUPAC4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C(OCc1cccc(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25F2NO5/c1-13(2)19(29-12-15-5-4-6-18(11-15)30-22(23)24)20(26)25-14(3)16-7-9-17(10-8-16)21(27)28/h4-11,13-14,19,22H,12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMIBWYESBEPDYJJ-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.40
Rot. Bonds10

About 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (PubChem CID 175244042) has the molecular formula C22H25F2NO5 and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
PubChem CID175244042
Molecular FormulaC22H25F2NO5
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C(OCc1cccc(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25F2NO5/c1-13(2)19(29-12-15-5-4-6-18(11-15)30-22(23)24)20(26)25-14(3)16-7-9-17(10-8-16)21(27)28/h4-11,13-14,19,22H,12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMIBWYESBEPDYJJ-UHFFFAOYSA-N
XLogP4.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 175244059
4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123788220
methyl 4-[1-[[3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]butanoyl]amino]ethyl]benzoate
CID 175244064
4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 167539934
1-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943111
4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
CID 156722151
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(3-fluorophenyl)acetamide
CID 42961600
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667280
(2S)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]pentanamide
CID 107568388
2-(aminomethyl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 65225924
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81083665
1-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(2-methoxyethoxy)phenyl]urea
CID 87010141

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (CID 175244042) is 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is CC(NC(=O)C(OCc1cccc(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The InChIKey is MIBWYESBEPDYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5/c1-13(2)19(29-12-15-5-4-6-18(11-15)30-22(23)24)20(26)25-14(3)16-7-9-17(10-8-16)21(27)28/h4-11,13-14,19,22H,12H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid has a molecular weight of 421.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175244042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).