1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid

C26H30ClNO5 — CID 58438805

IUPAC1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2)OCCC(CN2CC(C(=O)O)C2)=C3Cl)c(OC)c1
InChIInChI=1S/C26H30ClNO5/c1-3-4-17-5-6-19(23(11-17)31-2)16-33-21-7-8-22-24(12-21)32-10-9-18(25(22)27)13-28-14-20(15-28)26(29)30/h5-8,11-12,20H,3-4,9-10,13-16H2,1-2H3,(H,29,30)
InChIKeyLFHYULULVUVALS-UHFFFAOYSA-N
MW471.98 g/mol
LogP4.98
Rot. Bonds9

About 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid

1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438805) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438805
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2)OCCC(CN2CC(C(=O)O)C2)=C3Cl)c(OC)c1
InChIInChI=1S/C26H30ClNO5/c1-3-4-17-5-6-19(23(11-17)31-2)16-33-21-7-8-22-24(12-21)32-10-9-18(25(22)27)13-28-14-20(15-28)26(29)30/h5-8,11-12,20H,3-4,9-10,13-16H2,1-2H3,(H,29,30)
InChIKeyLFHYULULVUVALS-UHFFFAOYSA-N
XLogP4.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid (CID 58438805) is 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid is CCCc1ccc(COc2ccc3c(c2)OCCC(CN2CC(C(=O)O)C2)=C3Cl)c(OC)c1.
What is the InChIKey of 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LFHYULULVUVALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-3-4-17-5-6-19(23(11-17)31-2)16-33-21-7-8-22-24(12-21)32-10-9-18(25(22)27)13-28-14-20(15-28)26(29)30/h5-8,11-12,20H,3-4,9-10,13-16H2,1-2H3,(H,29,30).
What are the key properties of 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 471.98 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).