methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

C29H25F2NO7 — CID 121345195

IUPACmethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C29H25F2NO7/c1-35-18-8-9-19-20(13-22(39-23(19)12-18)15-3-5-16(6-4-15)28(34)36-2)32-27(33)26-25(29(26,30)31)17-7-10-21-24(11-17)38-14-37-21/h3-12,20,22,25-26H,13-14H2,1-2H3,(H,32,33)/t20-,22-,25?,26?/m1/s1
InChIKeyQVNJXGORCPGQDM-AEKCAHEKSA-N
MW537.52 g/mol
LogP4.94
Rot. Bonds6

About methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121345195) has the molecular formula C29H25F2NO7 and a molecular weight of 537.52 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID121345195
Molecular FormulaC29H25F2NO7
Molecular Weight537.52 g/mol
Exact Mass537.16
IUPAC Namemethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C29H25F2NO7/c1-35-18-8-9-19-20(13-22(39-23(19)12-18)15-3-5-16(6-4-15)28(34)36-2)32-27(33)26-25(29(26,30)31)17-7-10-21-24(11-17)38-14-37-21/h3-12,20,22,25-26H,13-14H2,1-2H3,(H,32,33)/t20-,22-,25?,26?/m1/s1
InChIKeyQVNJXGORCPGQDM-AEKCAHEKSA-N
XLogP4.94
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345222
3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121345162
methyl 4-[(2R,4R)-7-methoxy-4-[[(6R)-6-methyl-7,8-dihydrocyclopenta[g][1,3]benzodioxole-6-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767035
methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121345256
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140766861
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
3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 121345196
4-[(2R,4R)-4-[[(7S)-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]benzoic acid
CID 138596857
methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 135368723
methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 141498276
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 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 121301406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121345195) is methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(OC)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is QVNJXGORCPGQDM-AEKCAHEKSA-N. The full InChI is InChI=1S/C29H25F2NO7/c1-35-18-8-9-19-20(13-22(39-23(19)12-18)15-3-5-16(6-4-15)28(34)36-2)32-27(33)26-25(29(26,30)31)17-7-10-21-24(11-17)38-14-37-21/h3-12,20,22,25-26H,13-14H2,1-2H3,(H,32,33)/t20-,22-,25?,26?/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 537.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).