2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

C84H85FN2O19S2 — CID 91475812

IUPAC2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCCc1ccccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OC(C)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1.Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
InChIInChI=1S/C32H34FNO7.C27H29NO6S.C25H22O6S/c1-16(2)12-20-7-9-23-26(18-6-11-24-25(15-18)41-32(4,33)40-24)28(31(37)38)27(29(23)34-20)22-10-8-21(39-5)14-19(22)13-17(3)30(35)36;1-4-7-20-8-5-6-9-23(20)34-26(21-12-15-24-25(16-21)33-17-32-24)27(29)28-35(30,31)22-13-10-19(11-14-22)18(2)3;1-13(2)30-16-6-8-18-17(11-16)22(21-9-4-14(3)32-21)23(25(26)27)24(31-18)15-5-7-19-20(10-15)29-12-28-19/h6-11,14-17,26-28H,12-13H2,1-5H3,(H,35,36)(H,37,38);5-6,8-16,18,26H,4,7,17H2,1-3H3,(H,28,29);4-11,13,24H,12H2,1-3H3,(H,26,27)/t17?,26-,27-,28+,32?;;/m0../s1
InChIKeyDWISVRZEAWFAKT-MVELYFKFSA-N
MW1509.73 g/mol
LogP16.65
Rot. Bonds23

About 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 91475812) has the molecular formula C84H85FN2O19S2 and a molecular weight of 1509.73 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID91475812
Molecular FormulaC84H85FN2O19S2
Molecular Weight1509.73 g/mol
Exact Mass1508.52
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCCc1ccccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OC(C)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1.Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
InChIInChI=1S/C32H34FNO7.C27H29NO6S.C25H22O6S/c1-16(2)12-20-7-9-23-26(18-6-11-24-25(15-18)41-32(4,33)40-24)28(31(37)38)27(29(23)34-20)22-10-8-21(39-5)14-19(22)13-17(3)30(35)36;1-4-7-20-8-5-6-9-23(20)34-26(21-12-15-24-25(16-21)33-17-32-24)27(29)28-35(30,31)22-13-10-19(11-14-22)18(2)3;1-13(2)30-16-6-8-18-17(11-16)22(21-9-4-14(3)32-21)23(25(26)27)24(31-18)15-5-7-19-20(10-15)29-12-28-19/h6-11,14-17,26-28H,12-13H2,1-5H3,(H,35,36)(H,37,38);5-6,8-16,18,26H,4,7,17H2,1-3H3,(H,28,29);4-11,13,24H,12H2,1-3H3,(H,26,27)/t17?,26-,27-,28+,32?;;/m0../s1
InChIKeyDWISVRZEAWFAKT-MVELYFKFSA-N
XLogP16.65
TPSA280.33 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.73
LogP ≤ 516.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 91475812) is 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is CCCc1ccccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OC(C)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1.Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is DWISVRZEAWFAKT-MVELYFKFSA-N. The full InChI is InChI=1S/C32H34FNO7.C27H29NO6S.C25H22O6S/c1-16(2)12-20-7-9-23-26(18-6-11-24-25(15-18)41-32(4,33)40-24)28(31(37)38)27(29(23)34-20)22-10-8-21(39-5)14-19(22)13-17(3)30(35)36;1-4-7-20-8-5-6-9-23(20)34-26(21-12-15-24-25(16-21)33-17-32-24)27(29)28-35(30,31)22-13-10-19(11-14-22)18(2)3;1-13(2)30-16-6-8-18-17(11-16)22(21-9-4-14(3)32-21)23(25(26)27)24(31-18)15-5-7-19-20(10-15)29-12-28-19/h6-11,14-17,26-28H,12-13H2,1-5H3,(H,35,36)(H,37,38);5-6,8-16,18,26H,4,7,17H2,1-3H3,(H,28,29);4-11,13,24H,12H2,1-3H3,(H,26,27)/t17?,26-,27-,28+,32?;;/m0../s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 1509.73 g/mol, XLogP of 16.65, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 91475812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).