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

C29H25F2NO6 — CID 135313390

IUPAC3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CC(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)
InChIKeyOOMFMAUDWWBORL-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.52
Rot. Bonds6

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

3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (PubChem CID 135313390) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
PubChem CID135313390
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CC(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)
InChIKeyOOMFMAUDWWBORL-UHFFFAOYSA-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

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Related Compounds

4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
CID 146458258
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308099
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2S,4S,6S)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308098
3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121345267
N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 121302322
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301272
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
CID 126556878
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301194
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301097
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
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 121301389

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (CID 135313390) is 3-[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-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is O=C(O)c1cccc(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CC(c3ccccc3)O2)c1.
What is the InChIKey of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The InChIKey is OOMFMAUDWWBORL-UHFFFAOYSA-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).
What are the key properties of 3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
3-[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-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is sourced from PubChem (CID 135313390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).