1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

C20H19F2NO4 — CID 145339138

IUPAC1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(-c4ccccc4OC(F)F)ccc3C2)C1
InChIInChI=1S/C20H19F2NO4/c21-20(22)27-17-4-2-1-3-16(17)12-5-6-13-7-15(11-26-18(13)8-12)23-9-14(10-23)19(24)25/h1-6,8,14-15,20H,7,9-11H2,(H,24,25)
InChIKeyBUTXBIQONPCOJK-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.27
Rot. Bonds5

About 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (PubChem CID 145339138) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
PubChem CID145339138
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(-c4ccccc4OC(F)F)ccc3C2)C1
InChIInChI=1S/C20H19F2NO4/c21-20(22)27-17-4-2-1-3-16(17)12-5-6-13-7-15(11-26-18(13)8-12)23-9-14(10-23)19(24)25/h1-6,8,14-15,20H,7,9-11H2,(H,24,25)
InChIKeyBUTXBIQONPCOJK-UHFFFAOYSA-N
XLogP3.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (CID 145339138) is 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2COc3cc(-c4ccccc4OC(F)F)ccc3C2)C1.
What is the InChIKey of 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The InChIKey is BUTXBIQONPCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c21-20(22)27-17-4-2-1-3-16(17)12-5-6-13-7-15(11-26-18(13)8-12)23-9-14(10-23)19(24)25/h1-6,8,14-15,20H,7,9-11H2,(H,24,25).
What are the key properties of 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 145339138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).