propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate

C28H30N2O4 — CID 22399084

IUPACpropan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C28H30N2O4/c1-19(2)33-27(32)28(3,4)34-23-10-7-9-22(18-23)20-14-16-30(17-15-20)26(31)25-13-12-21-8-5-6-11-24(21)29-25/h5-14,18-19H,15-17H2,1-4H3
InChIKeyOWFDJJUCOJQPPL-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.27
Rot. Bonds6

About propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate

propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate (PubChem CID 22399084) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate
PubChem CID22399084
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namepropan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C28H30N2O4/c1-19(2)33-27(32)28(3,4)34-23-10-7-9-22(18-23)20-14-16-30(17-15-20)26(31)25-13-12-21-8-5-6-11-24(21)29-25/h5-14,18-19H,15-17H2,1-4H3
InChIKeyOWFDJJUCOJQPPL-UHFFFAOYSA-N
XLogP5.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate?
The IUPAC name of propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate (CID 22399084) is propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate is CC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate?
The InChIKey is OWFDJJUCOJQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19(2)33-27(32)28(3,4)34-23-10-7-9-22(18-23)20-14-16-30(17-15-20)26(31)25-13-12-21-8-5-6-11-24(21)29-25/h5-14,18-19H,15-17H2,1-4H3.
What are the key properties of propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate?
propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate has a molecular weight of 458.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate is sourced from PubChem (CID 22399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).