1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one

C23H26N4O4 — CID 14625913

IUPAC1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
SMILESCCCc1c(COc2ccc(C(=O)CCCc3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N4O4/c1-3-5-20-17(10-13-19(15(2)28)23(20)30)14-31-18-11-8-16(9-12-18)21(29)6-4-7-22-24-26-27-25-22/h8-13,30H,3-7,14H2,1-2H3,(H,24,25,26,27)
InChIKeyFNPWLXWVVLEIDH-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.85
Rot. Bonds11

About 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one

1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one (PubChem CID 14625913) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
PubChem CID14625913
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
SMILESCCCc1c(COc2ccc(C(=O)CCCc3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N4O4/c1-3-5-20-17(10-13-19(15(2)28)23(20)30)14-31-18-11-8-16(9-12-18)21(29)6-4-7-22-24-26-27-25-22/h8-13,30H,3-7,14H2,1-2H3,(H,24,25,26,27)
InChIKeyFNPWLXWVVLEIDH-UHFFFAOYSA-N
XLogP3.85
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one?
The IUPAC name of 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one (CID 14625913) is 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one?
The canonical SMILES for 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one is CCCc1c(COc2ccc(C(=O)CCCc3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one?
The InChIKey is FNPWLXWVVLEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-5-20-17(10-13-19(15(2)28)23(20)30)14-31-18-11-8-16(9-12-18)21(29)6-4-7-22-24-26-27-25-22/h8-13,30H,3-7,14H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one?
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one has a molecular weight of 422.49 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one is sourced from PubChem (CID 14625913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).