5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one

C23H28N2O4 — CID 71451711

IUPAC5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
SMILESCOc1ccc(COc2cc(C3=NN(C(C)C)C(=O)C3(C)C)ccc2OC)cc1
InChIInChI=1S/C23H28N2O4/c1-15(2)25-22(26)23(3,4)21(24-25)17-9-12-19(28-6)20(13-17)29-14-16-7-10-18(27-5)11-8-16/h7-13,15H,14H2,1-6H3
InChIKeyWCHMRSWODZYIHF-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.26
Rot. Bonds7

About 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one

5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one (PubChem CID 71451711) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
PubChem CID71451711
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
SMILESCOc1ccc(COc2cc(C3=NN(C(C)C)C(=O)C3(C)C)ccc2OC)cc1
InChIInChI=1S/C23H28N2O4/c1-15(2)25-22(26)23(3,4)21(24-25)17-9-12-19(28-6)20(13-17)29-14-16-7-10-18(27-5)11-8-16/h7-13,15H,14H2,1-6H3
InChIKeyWCHMRSWODZYIHF-UHFFFAOYSA-N
XLogP4.26
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one (CID 71451711) is 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one is COc1ccc(COc2cc(C3=NN(C(C)C)C(=O)C3(C)C)ccc2OC)cc1.
What is the InChIKey of 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is WCHMRSWODZYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)25-22(26)23(3,4)21(24-25)17-9-12-19(28-6)20(13-17)29-14-16-7-10-18(27-5)11-8-16/h7-13,15H,14H2,1-6H3.
What are the key properties of 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one?
5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 396.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 71451711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).