1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one

C28H26N2O4 — CID 69124570

IUPAC1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one
SMILESCOc1ccc(-c2nc(C(C(C)=O)c3ncccc3C)co2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C28H26N2O4/c1-17-7-6-12-29-27(17)26(18(2)31)23-16-33-28(30-23)21-10-11-24(32-3)25(15-21)34-22-13-19-8-4-5-9-20(19)14-22/h4-12,15-16,22,26H,13-14H2,1-3H3
InChIKeyAZRGFSXFBSJBTN-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.32
Rot. Bonds7

About 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one

1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one (PubChem CID 69124570) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one
PubChem CID69124570
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one
SMILESCOc1ccc(-c2nc(C(C(C)=O)c3ncccc3C)co2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C28H26N2O4/c1-17-7-6-12-29-27(17)26(18(2)31)23-16-33-28(30-23)21-10-11-24(32-3)25(15-21)34-22-13-19-8-4-5-9-20(19)14-22/h4-12,15-16,22,26H,13-14H2,1-3H3
InChIKeyAZRGFSXFBSJBTN-UHFFFAOYSA-N
XLogP5.32
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one (CID 69124570) is 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one is COc1ccc(-c2nc(C(C(C)=O)c3ncccc3C)co2)cc1OC1Cc2ccccc2C1.
What is the InChIKey of 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one?
The InChIKey is AZRGFSXFBSJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-7-6-12-29-27(17)26(18(2)31)23-16-33-28(30-23)21-10-11-24(32-3)25(15-21)34-22-13-19-8-4-5-9-20(19)14-22/h4-12,15-16,22,26H,13-14H2,1-3H3.
What are the key properties of 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one?
1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one has a molecular weight of 454.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-1-(3-methyl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 69124570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).