3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid

C25H23F2NO6 — CID 121301131

IUPAC3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccccc3O2)C1
InChIInChI=1S/C25H23F2NO6/c26-25(27)33-19-6-5-15(11-21(19)34-25)24(7-8-24)23(31)28-17-12-20(13-9-14(10-13)22(29)30)32-18-4-2-1-3-16(17)18/h1-6,11,13-14,17,20H,7-10,12H2,(H,28,31)(H,29,30)
InChIKeyKVQFRBIVUOWXME-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.16
Rot. Bonds5

About 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid

3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 121301131) has the molecular formula C25H23F2NO6 and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
PubChem CID121301131
Molecular FormulaC25H23F2NO6
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccccc3O2)C1
InChIInChI=1S/C25H23F2NO6/c26-25(27)33-19-6-5-15(11-21(19)34-25)24(7-8-24)23(31)28-17-12-20(13-9-14(10-13)22(29)30)32-18-4-2-1-3-16(17)18/h1-6,11,13-14,17,20H,7-10,12H2,(H,28,31)(H,29,30)
InChIKeyKVQFRBIVUOWXME-UHFFFAOYSA-N
XLogP4.16
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid (CID 121301131) is 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccccc3O2)C1.
What is the InChIKey of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid?
The InChIKey is KVQFRBIVUOWXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO6/c26-25(27)33-19-6-5-15(11-21(19)34-25)24(7-8-24)23(31)28-17-12-20(13-9-14(10-13)22(29)30)32-18-4-2-1-3-16(17)18/h1-6,11,13-14,17,20H,7-10,12H2,(H,28,31)(H,29,30).
What are the key properties of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid?
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 471.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121301131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).