1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid

C15H16ClNO4 — CID 118890478

IUPAC1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CN1CC(C(=O)O)C1)=C2Cl
InChIInChI=1S/C15H16ClNO4/c1-20-11-2-3-12-13(4-11)21-8-10(14(12)16)7-17-5-9(6-17)15(18)19/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyCQACDNLXQLEMFK-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.05
Rot. Bonds4

About 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid

1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 118890478) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid
PubChem CID118890478
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CN1CC(C(=O)O)C1)=C2Cl
InChIInChI=1S/C15H16ClNO4/c1-20-11-2-3-12-13(4-11)21-8-10(14(12)16)7-17-5-9(6-17)15(18)19/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyCQACDNLXQLEMFK-UHFFFAOYSA-N
XLogP2.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid
CID 58438805
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 175261181
6-methoxy-1-benzofuran-3-one
CID 585368
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125323
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[[6-[3-(2-chloro-3,6-difluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121409
1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118636
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid (CID 118890478) is 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid is COc1ccc2c(c1)OCC(CN1CC(C(=O)O)C1)=C2Cl.
What is the InChIKey of 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is CQACDNLXQLEMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-20-11-2-3-12-13(4-11)21-8-10(14(12)16)7-17-5-9(6-17)15(18)19/h2-4,9H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid?
1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-7-methoxy-2H-chromen-3-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118890478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).