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

C32H31F2NO6 — CID 121302336

IUPACethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C32H31F2NO6/c1-3-38-29(36)22-14-19(2)13-21(15-22)27-18-24(17-26(39-27)20-7-5-4-6-8-20)35-30(37)31(11-12-31)23-9-10-25-28(16-23)41-32(33,34)40-25/h4-10,13-16,24,26-27H,3,11-12,17-18H2,1-2H3,(H,35,37)/t24-,26-,27+/m0/s1
InChIKeyGVFWNRTYFOMWGL-DOEKTCAHSA-N
MW563.60 g/mol
LogP6.30
Rot. Bonds7

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

ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate (PubChem CID 121302336) has the molecular formula C32H31F2NO6 and a molecular weight of 563.60 g/mol. Its IUPAC name is ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate
PubChem CID121302336
Molecular FormulaC32H31F2NO6
Molecular Weight563.60 g/mol
Exact Mass563.21
IUPAC Nameethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C32H31F2NO6/c1-3-38-29(36)22-14-19(2)13-21(15-22)27-18-24(17-26(39-27)20-7-5-4-6-8-20)35-30(37)31(11-12-31)23-9-10-25-28(16-23)41-32(33,34)40-25/h4-10,13-16,24,26-27H,3,11-12,17-18H2,1-2H3,(H,35,37)/t24-,26-,27+/m0/s1
InChIKeyGVFWNRTYFOMWGL-DOEKTCAHSA-N
XLogP6.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate?
The IUPAC name of ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate (CID 121302336) is ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate.
What is the SMILES notation for ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate?
The canonical SMILES for ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate is CCOC(=O)c1cc(C)cc([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 ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate?
The InChIKey is GVFWNRTYFOMWGL-DOEKTCAHSA-N. The full InChI is InChI=1S/C32H31F2NO6/c1-3-38-29(36)22-14-19(2)13-21(15-22)27-18-24(17-26(39-27)20-7-5-4-6-8-20)35-30(37)31(11-12-31)23-9-10-25-28(16-23)41-32(33,34)40-25/h4-10,13-16,24,26-27H,3,11-12,17-18H2,1-2H3,(H,35,37)/t24-,26-,27+/m0/s1.
What are the key properties of ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate?
ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate has a molecular weight of 563.60 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-5-methylbenzoate is sourced from PubChem (CID 121302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).