2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H27NO5 — CID 71059185

IUPAC2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(=O)n(C)c(C)c1-c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C27H27NO5/c1-15-11-25(29)28(3)16(2)27(15)22-6-4-5-21-20(22)9-10-23(21)33-18-7-8-19-17(12-26(30)31)14-32-24(19)13-18/h4-8,11,13,17,23H,9-10,12,14H2,1-3H3,(H,30,31)/t17?,23-/m1/s1
InChIKeyMUVLYDHIDXGYQE-IRCUZVAFSA-N
MW445.52 g/mol
LogP4.69
Rot. Bonds5

About 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71059185) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71059185
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(=O)n(C)c(C)c1-c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C27H27NO5/c1-15-11-25(29)28(3)16(2)27(15)22-6-4-5-21-20(22)9-10-23(21)33-18-7-8-19-17(12-26(30)31)14-32-24(19)13-18/h4-8,11,13,17,23H,9-10,12,14H2,1-3H3,(H,30,31)/t17?,23-/m1/s1
InChIKeyMUVLYDHIDXGYQE-IRCUZVAFSA-N
XLogP4.69
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71059185) is 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(=O)n(C)c(C)c1-c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MUVLYDHIDXGYQE-IRCUZVAFSA-N. The full InChI is InChI=1S/C27H27NO5/c1-15-11-25(29)28(3)16(2)27(15)22-6-4-5-21-20(22)9-10-23(21)33-18-7-8-19-17(12-26(30)31)14-32-24(19)13-18/h4-8,11,13,17,23H,9-10,12,14H2,1-3H3,(H,30,31)/t17?,23-/m1/s1.
What are the key properties of 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71059185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).