1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one

C23H27ClN2O4 — CID 143744929

IUPAC1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(C)c2=O)ccc1OCC(C)(C)O.Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20N2O4.C7H7Cl/c1-11-15(19)18(8-7-17-11)12-5-6-13(14(9-12)21-4)22-10-16(2,3)20;1-6-2-4-7(8)5-3-6/h5-9,20H,10H2,1-4H3;2-5H,1H3
InChIKeyDFTIJPQANCXMFD-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.35
Rot. Bonds5

About 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one

1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one (PubChem CID 143744929) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
PubChem CID143744929
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(C)c2=O)ccc1OCC(C)(C)O.Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20N2O4.C7H7Cl/c1-11-15(19)18(8-7-17-11)12-5-6-13(14(9-12)21-4)22-10-16(2,3)20;1-6-2-4-7(8)5-3-6/h5-9,20H,10H2,1-4H3;2-5H,1H3
InChIKeyDFTIJPQANCXMFD-UHFFFAOYSA-N
XLogP4.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one?
The IUPAC name of 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one (CID 143744929) is 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one.
What is the SMILES notation for 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one?
The canonical SMILES for 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one is COc1cc(-n2ccnc(C)c2=O)ccc1OCC(C)(C)O.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one?
The InChIKey is DFTIJPQANCXMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.C7H7Cl/c1-11-15(19)18(8-7-17-11)12-5-6-13(14(9-12)21-4)22-10-16(2,3)20;1-6-2-4-7(8)5-3-6/h5-9,20H,10H2,1-4H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one?
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one has a molecular weight of 430.93 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one is sourced from PubChem (CID 143744929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).