3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C28H23F2NO7 — CID 121301024

IUPAC3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@H](NC(=O)C1(c3ccc4c(c3)OC(F)(F)O4)CC1)C[C@H](c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C28H23F2NO7/c1-35-18-6-8-21-19(13-18)20(14-23(36-21)15-3-2-4-16(11-15)25(32)33)31-26(34)27(9-10-27)17-5-7-22-24(12-17)38-28(29,30)37-22/h2-8,11-13,20,23H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,23-/m1/s1
InChIKeySRKHILYHEMRDJV-NFBKMPQASA-N
MW523.49 g/mol
LogP5.13
Rot. Bonds6

About 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid

3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301024) has the molecular formula C28H23F2NO7 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
PubChem CID121301024
Molecular FormulaC28H23F2NO7
Molecular Weight523.49 g/mol
Exact Mass523.14
IUPAC Name3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@H](NC(=O)C1(c3ccc4c(c3)OC(F)(F)O4)CC1)C[C@H](c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C28H23F2NO7/c1-35-18-6-8-21-19(13-18)20(14-23(36-21)15-3-2-4-16(11-15)25(32)33)31-26(34)27(9-10-27)17-5-7-22-24(12-17)38-28(29,30)37-22/h2-8,11-13,20,23H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,23-/m1/s1
InChIKeySRKHILYHEMRDJV-NFBKMPQASA-N
XLogP5.13
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301024) is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is COc1ccc2c(c1)[C@H](NC(=O)C1(c3ccc4c(c3)OC(F)(F)O4)CC1)C[C@H](c1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The InChIKey is SRKHILYHEMRDJV-NFBKMPQASA-N. The full InChI is InChI=1S/C28H23F2NO7/c1-35-18-6-8-21-19(13-18)20(14-23(36-21)15-3-2-4-16(11-15)25(32)33)31-26(34)27(9-10-27)17-5-7-22-24(12-17)38-28(29,30)37-22/h2-8,11-13,20,23H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,23-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 523.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).