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

C26H23F2NO4 — CID 129243899

IUPAC1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(-c4ccc(OCc5cccc(F)c5F)cc4)ccc3C2)C1
InChIInChI=1S/C26H23F2NO4/c27-23-3-1-2-19(25(23)28)14-32-22-8-6-16(7-9-22)17-4-5-18-10-21(15-33-24(18)11-17)29-12-20(13-29)26(30)31/h1-9,11,20-21H,10,12-15H2,(H,30,31)
InChIKeyAOHQCHSFWTVCMF-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.53
Rot. Bonds6

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

1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (PubChem CID 129243899) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
PubChem CID129243899
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2COc3cc(-c4ccc(OCc5cccc(F)c5F)cc4)ccc3C2)C1
InChIInChI=1S/C26H23F2NO4/c27-23-3-1-2-19(25(23)28)14-32-22-8-6-16(7-9-22)17-4-5-18-10-21(15-33-24(18)11-17)29-12-20(13-29)26(30)31/h1-9,11,20-21H,10,12-15H2,(H,30,31)
InChIKeyAOHQCHSFWTVCMF-UHFFFAOYSA-N
XLogP4.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (CID 129243899) is 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2COc3cc(-c4ccc(OCc5cccc(F)c5F)cc4)ccc3C2)C1.
What is the InChIKey of 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The InChIKey is AOHQCHSFWTVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c27-23-3-1-2-19(25(23)28)14-32-22-8-6-16(7-9-22)17-4-5-18-10-21(15-33-24(18)11-17)29-12-20(13-29)26(30)31/h1-9,11,20-21H,10,12-15H2,(H,30,31).
What are the key properties of 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid has a molecular weight of 451.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 129243899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).