propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate

C21H24BrNO4 — CID 126615577

IUPACpropan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate
SMILESCc1nc(CO)c(CC(=O)OC(C)C)c(-c2ccc3c(c2)CCCO3)c1Br
InChIInChI=1S/C21H24BrNO4/c1-12(2)27-19(25)10-16-17(11-24)23-13(3)21(22)20(16)15-6-7-18-14(9-15)5-4-8-26-18/h6-7,9,12,24H,4-5,8,10-11H2,1-3H3
InChIKeyWHYLTPKWSBVRPU-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.13
Rot. Bonds5

About propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate (PubChem CID 126615577) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate
PubChem CID126615577
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namepropan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate
SMILESCc1nc(CO)c(CC(=O)OC(C)C)c(-c2ccc3c(c2)CCCO3)c1Br
InChIInChI=1S/C21H24BrNO4/c1-12(2)27-19(25)10-16-17(11-24)23-13(3)21(22)20(16)15-6-7-18-14(9-15)5-4-8-26-18/h6-7,9,12,24H,4-5,8,10-11H2,1-3H3
InChIKeyWHYLTPKWSBVRPU-UHFFFAOYSA-N
XLogP4.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate (CID 126615577) is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate is Cc1nc(CO)c(CC(=O)OC(C)C)c(-c2ccc3c(c2)CCCO3)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate?
The InChIKey is WHYLTPKWSBVRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-12(2)27-19(25)10-16-17(11-24)23-13(3)21(22)20(16)15-6-7-18-14(9-15)5-4-8-26-18/h6-7,9,12,24H,4-5,8,10-11H2,1-3H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate has a molecular weight of 434.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 126615577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).