3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

C29H25F2NO6 — CID 121301281

IUPAC3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-22-10-9-20(14-25(22)38-29)28(11-12-28)27(35)32-21-15-23(17-5-2-1-3-6-17)36-24(16-21)18-7-4-8-19(13-18)26(33)34/h1-10,13-14,21,23-24H,11-12,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1
InChIKeyOOMFMAUDWWBORL-OEMFJLHTSA-N
MW521.52 g/mol
LogP5.52
Rot. Bonds6

About 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (PubChem CID 121301281) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
PubChem CID121301281
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-22-10-9-20(14-25(22)38-29)28(11-12-28)27(35)32-21-15-23(17-5-2-1-3-6-17)36-24(16-21)18-7-4-8-19(13-18)26(33)34/h1-10,13-14,21,23-24H,11-12,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1
InChIKeyOOMFMAUDWWBORL-OEMFJLHTSA-N
XLogP5.52
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The IUPAC name of 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (CID 121301281) is 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1.
What is the InChIKey of 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The InChIKey is OOMFMAUDWWBORL-OEMFJLHTSA-N. The full InChI is InChI=1S/C29H25F2NO6/c30-29(31)37-22-10-9-20(14-25(22)38-29)28(11-12-28)27(35)32-21-15-23(17-5-2-1-3-6-17)36-24(16-21)18-7-4-8-19(13-18)26(33)34/h1-10,13-14,21,23-24H,11-12,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1.
What are the key properties of 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid has a molecular weight of 521.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is sourced from PubChem (CID 121301281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).