[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid

C18H20N2O5 — CID 77246298

IUPAC[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCOC(=O)C(C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24)
InChIKeyQPQPJSCJPSEJQC-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.44
Rot. Bonds6

About [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid

[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid (PubChem CID 77246298) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
PubChem CID77246298
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCOC(=O)C(C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24)
InChIKeyQPQPJSCJPSEJQC-UHFFFAOYSA-N
XLogP2.44
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The IUPAC name of [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid (CID 77246298) is [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid is COC(=O)C(C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O.
What is the InChIKey of [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The InChIKey is QPQPJSCJPSEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24).
What are the key properties of [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid has a molecular weight of 344.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 77246298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).