1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C23H29NO4 — CID 176930531

IUPAC1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccc(OC(C)C)cc2)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C23H29NO4/c1-15(2)28-20-7-5-18(6-8-20)14-27-21-9-16(3)22(17(4)10-21)13-24-11-19(12-24)23(25)26/h5-10,15,19H,11-14H2,1-4H3,(H,25,26)
InChIKeyWICJDMWBFWSAQT-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.19
Rot. Bonds8

About 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930531) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930531
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccc(OC(C)C)cc2)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C23H29NO4/c1-15(2)28-20-7-5-18(6-8-20)14-27-21-9-16(3)22(17(4)10-21)13-24-11-19(12-24)23(25)26/h5-10,15,19H,11-14H2,1-4H3,(H,25,26)
InChIKeyWICJDMWBFWSAQT-UHFFFAOYSA-N
XLogP4.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930184
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67195498
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[(2-methoxy-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67194979
1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176929892
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 25176109
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
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-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176930531) is 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2ccc(OC(C)C)cc2)cc(C)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WICJDMWBFWSAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15(2)28-20-7-5-18(6-8-20)14-27-21-9-16(3)22(17(4)10-21)13-24-11-19(12-24)23(25)26/h5-10,15,19H,11-14H2,1-4H3,(H,25,26).
What are the key properties of 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).