1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H20N4O3 — CID 118049184

IUPAC1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H20N4O3/c1-16-8-6-13-21(27-23(29)26(2)24-25-27)20(16)15-30-19-12-7-11-18(14-19)22(28)17-9-4-3-5-10-17/h3-14H,15H2,1-2H3
InChIKeyXOAHJQPOWOGBQX-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.08
Rot. Bonds6

About 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118049184) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118049184
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H20N4O3/c1-16-8-6-13-21(27-23(29)26(2)24-25-27)20(16)15-30-19-12-7-11-18(14-19)22(28)17-9-4-3-5-10-17/h3-14H,15H2,1-2H3
InChIKeyXOAHJQPOWOGBQX-UHFFFAOYSA-N
XLogP3.08
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492527
1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 91754704
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118049184) is 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is XOAHJQPOWOGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16-8-6-13-21(27-23(29)26(2)24-25-27)20(16)15-30-19-12-7-11-18(14-19)22(28)17-9-4-3-5-10-17/h3-14H,15H2,1-2H3.
What are the key properties of 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 400.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118049184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).