propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate

C25H29NO4 — CID 22399375

IUPACpropan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H29NO4/c1-18(2)29-24(28)25(3,4)30-22-12-8-11-21(17-22)19-13-15-26(16-14-19)23(27)20-9-6-5-7-10-20/h5-13,17-18H,14-16H2,1-4H3
InChIKeySQSBEJJMGUCHJJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.73
Rot. Bonds6

About propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate

propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate (PubChem CID 22399375) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate
PubChem CID22399375
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namepropan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H29NO4/c1-18(2)29-24(28)25(3,4)30-22-12-8-11-21(17-22)19-13-15-26(16-14-19)23(27)20-9-6-5-7-10-20/h5-13,17-18H,14-16H2,1-4H3
InChIKeySQSBEJJMGUCHJJ-UHFFFAOYSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate
CID 22399084
2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399428
propan-2-yl 2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
CID 22069416
propan-2-yl 2-[3-[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]phenoxy]-2-methylpropanoate
CID 22399322
2-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399096
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889
2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399126
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
N-methoxy-N-methyl-3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
CID 38168338

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate (CID 22399375) is propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1cccc(C2=CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate?
The InChIKey is SQSBEJJMGUCHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-18(2)29-24(28)25(3,4)30-22-12-8-11-21(17-22)19-13-15-26(16-14-19)23(27)20-9-6-5-7-10-20/h5-13,17-18H,14-16H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate?
propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate has a molecular weight of 407.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).