methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

C29H25F2NO8 — CID 140767144

IUPACmethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C29H25F2NO8/c1-28(14-37-23-13-25-24(11-19(23)28)39-29(30,31)40-25)27(34)32-20-12-21(15-4-6-16(7-5-15)26(33)36-3)38-22-10-17(35-2)8-9-18(20)22/h4-11,13,20-21H,12,14H2,1-3H3,(H,32,34)/t20-,21-,28?/m1/s1
InChIKeyPQHRKYFWWNRTMN-HGQPVNBUSA-N
MW553.51 g/mol
LogP4.83
Rot. Bonds5

About methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 140767144) has the molecular formula C29H25F2NO8 and a molecular weight of 553.51 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID140767144
Molecular FormulaC29H25F2NO8
Molecular Weight553.51 g/mol
Exact Mass553.15
IUPAC Namemethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C29H25F2NO8/c1-28(14-37-23-13-25-24(11-19(23)28)39-29(30,31)40-25)27(34)32-20-12-21(15-4-6-16(7-5-15)26(33)36-3)38-22-10-17(35-2)8-9-18(20)22/h4-11,13,20-21H,12,14H2,1-3H3,(H,32,34)/t20-,21-,28?/m1/s1
InChIKeyPQHRKYFWWNRTMN-HGQPVNBUSA-N
XLogP4.83
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 140767144) is methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is PQHRKYFWWNRTMN-HGQPVNBUSA-N. The full InChI is InChI=1S/C29H25F2NO8/c1-28(14-37-23-13-25-24(11-19(23)28)39-29(30,31)40-25)27(34)32-20-12-21(15-4-6-16(7-5-15)26(33)36-3)38-22-10-17(35-2)8-9-18(20)22/h4-11,13,20-21H,12,14H2,1-3H3,(H,32,34)/t20-,21-,28?/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 553.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 140767144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).