3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C28H23F2NO7 — CID 121301099

About 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-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]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301099) 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]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• PubChem CID: 121301099
• Molecular Formula: C28H23F2NO7
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.14
• IUPAC Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• SMILES: COc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C28H23F2NO7/c1-35-18-6-7-19-20(14-22(36-23(19)13-18)15-3-2-4-16(11-15)25(32)33)31-26(34)27(9-10-27)17-5-8-21-24(12-17)38-28(29,30)37-21/h2-8,11-13,20,22H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-/m1/s1
• InChIKey: LSBRKYXIZOVMPC-IFMALSPDSA-N
• XLogP: 5.13
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-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]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301099) is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-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]-7-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]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is COc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The InChIKey is LSBRKYXIZOVMPC-IFMALSPDSA-N. The full InChI is InChI=1S/C28H23F2NO7/c1-35-18-6-7-19-20(14-22(36-23(19)13-18)15-3-2-4-16(11-15)25(32)33)31-26(34)27(9-10-27)17-5-8-21-24(12-17)38-28(29,30)37-21/h2-8,11-13,20,22H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-/m1/s1.

What are the key properties of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-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]-7-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]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).