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

C28H23F2NO7 — CID 126753140

IUPAC4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(C(=O)O)cc1)C[C@H]2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C28H23F2NO7/c1-35-17-7-8-18-19(12-21(38-22(18)11-17)14-2-4-15(5-3-14)27(33)34)31-26(32)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25H,12-13H2,1H3,(H,31,32)(H,33,34)/t19-,21-,24?,25?/m1/s1
InChIKeyHHHIYSKORYXQJP-ORAUJRPJSA-N
MW523.49 g/mol
LogP4.85
Rot. Bonds6

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

4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 126753140) has the molecular formula C28H23F2NO7 and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
PubChem CID126753140
Molecular FormulaC28H23F2NO7
Molecular Weight523.49 g/mol
Exact Mass523.14
IUPAC Name4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(C(=O)O)cc1)C[C@H]2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C28H23F2NO7/c1-35-17-7-8-18-19(12-21(38-22(18)11-17)14-2-4-15(5-3-14)27(33)34)31-26(32)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25H,12-13H2,1H3,(H,31,32)(H,33,34)/t19-,21-,24?,25?/m1/s1
InChIKeyHHHIYSKORYXQJP-ORAUJRPJSA-N
XLogP4.85
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 126753140) is 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is COc1ccc2c(c1)O[C@@H](c1ccc(C(=O)O)cc1)C[C@H]2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F.
What is the InChIKey of 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The InChIKey is HHHIYSKORYXQJP-ORAUJRPJSA-N. The full InChI is InChI=1S/C28H23F2NO7/c1-35-17-7-8-18-19(12-21(38-22(18)11-17)14-2-4-15(5-3-14)27(33)34)31-26(32)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25H,12-13H2,1H3,(H,31,32)(H,33,34)/t19-,21-,24?,25?/m1/s1.
What are the key properties of 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 523.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 126753140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).