1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C23H17F5N4O3 — CID 121384769

IUPAC1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1C
InChIInChI=1S/C23H17F5N4O3/c1-11-9-12(17-18(24)20(26)22(28)21(27)19(17)25)7-8-15(11)35-10-13-14(5-4-6-16(13)34-3)32-23(33)31(2)29-30-32/h4-9H,10H2,1-3H3
InChIKeyHESAZMQRMRSFQP-UHFFFAOYSA-N
MW492.40 g/mol
LogP4.22
Rot. Bonds6

About 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121384769) has the molecular formula C23H17F5N4O3 and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121384769
Molecular FormulaC23H17F5N4O3
Molecular Weight492.40 g/mol
Exact Mass492.12
IUPAC Name1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1C
InChIInChI=1S/C23H17F5N4O3/c1-11-9-12(17-18(24)20(26)22(28)21(27)19(17)25)7-8-15(11)35-10-13-14(5-4-6-16(13)34-3)32-23(33)31(2)29-30-32/h4-9H,10H2,1-3H3
InChIKeyHESAZMQRMRSFQP-UHFFFAOYSA-N
XLogP4.22
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326
1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 121464179
1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 142292728
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121384769) is 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1C.
What is the InChIKey of 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is HESAZMQRMRSFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O3/c1-11-9-12(17-18(24)20(26)22(28)21(27)19(17)25)7-8-15(11)35-10-13-14(5-4-6-16(13)34-3)32-23(33)31(2)29-30-32/h4-9H,10H2,1-3H3.
What are the key properties of 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 492.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121384769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).