1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid

C22H27F2NO3 — CID 91573755

IUPAC1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC(F)(F)c1cccc(COC2=CCC(CN3CC(C(=O)O)C3)C(C)=C2)c1
InChIInChI=1S/C22H27F2NO3/c1-3-22(23,24)19-6-4-5-16(10-19)14-28-20-8-7-17(15(2)9-20)11-25-12-18(13-25)21(26)27/h4-6,8-10,17-18H,3,7,11-14H2,1-2H3,(H,26,27)
InChIKeySKLLPOCCLKFGBB-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.57
Rot. Bonds8

About 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid

1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 91573755) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid
PubChem CID91573755
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC(F)(F)c1cccc(COC2=CCC(CN3CC(C(=O)O)C3)C(C)=C2)c1
InChIInChI=1S/C22H27F2NO3/c1-3-22(23,24)19-6-4-5-16(10-19)14-28-20-8-7-17(15(2)9-20)11-25-12-18(13-25)21(26)27/h4-6,8-10,17-18H,3,7,11-14H2,1-2H3,(H,26,27)
InChIKeySKLLPOCCLKFGBB-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 91150205
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176930406
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036191
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid (CID 91573755) is 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid is CCC(F)(F)c1cccc(COC2=CCC(CN3CC(C(=O)O)C3)C(C)=C2)c1.
What is the InChIKey of 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SKLLPOCCLKFGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-3-22(23,24)19-6-4-5-16(10-19)14-28-20-8-7-17(15(2)9-20)11-25-12-18(13-25)21(26)27/h4-6,8-10,17-18H,3,7,11-14H2,1-2H3,(H,26,27).
What are the key properties of 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 91573755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).