methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate

C18H23NO4 — CID 119052112

IUPACmethyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H23NO4/c1-18(2,12-16(21)23-3)17(22)19-10-8-14(9-11-19)13-4-6-15(20)7-5-13/h4-8,20H,9-12H2,1-3H3
InChIKeyHTXBNQATVVWIRW-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate

methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate (PubChem CID 119052112) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate
PubChem CID119052112
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H23NO4/c1-18(2,12-16(21)23-3)17(22)19-10-8-14(9-11-19)13-4-6-15(20)7-5-13/h4-8,20H,9-12H2,1-3H3
InChIKeyHTXBNQATVVWIRW-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate (CID 119052112) is methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate is COC(=O)CC(C)(C)C(=O)N1CC=C(c2ccc(O)cc2)CC1.
What is the InChIKey of methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is HTXBNQATVVWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,12-16(21)23-3)17(22)19-10-8-14(9-11-19)13-4-6-15(20)7-5-13/h4-8,20H,9-12H2,1-3H3.
What are the key properties of methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate?
methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 317.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 119052112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).