1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C27H33NO4 — CID 67195373

IUPAC1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(Cc2c(O)ccc3c2CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C27H33NO4/c1-4-5-18-6-7-19(26(12-18)32-3)13-24-23-9-8-20(14-28-15-21(16-28)27(30)31)17(2)22(23)10-11-25(24)29/h6-7,10-12,21,29H,4-5,8-9,13-16H2,1-3H3,(H,30,31)
InChIKeyOCPIQWPSRBRCHQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.68
Rot. Bonds8

About 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67195373) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67195373
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(Cc2c(O)ccc3c2CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C27H33NO4/c1-4-5-18-6-7-19(26(12-18)32-3)13-24-23-9-8-20(14-28-15-21(16-28)27(30)31)17(2)22(23)10-11-25(24)29/h6-7,10-12,21,29H,4-5,8-9,13-16H2,1-3H3,(H,30,31)
InChIKeyOCPIQWPSRBRCHQ-UHFFFAOYSA-N
XLogP4.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 67195373) is 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCCc1ccc(Cc2c(O)ccc3c2CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1.
What is the InChIKey of 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OCPIQWPSRBRCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-5-18-6-7-19(26(12-18)32-3)13-24-23-9-8-20(14-28-15-21(16-28)27(30)31)17(2)22(23)10-11-25(24)29/h6-7,10-12,21,29H,4-5,8-9,13-16H2,1-3H3,(H,30,31).
What are the key properties of 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 435.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-hydroxy-5-[(2-methoxy-4-propylphenyl)methyl]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67195373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).