1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C19H20FN5O4 — CID 90261989

IUPAC1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C19H20FN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3
InChIKeyGMNACMUXOCFALX-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.06
Rot. Bonds7

About 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 90261989) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID90261989
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C19H20FN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3
InChIKeyGMNACMUXOCFALX-UHFFFAOYSA-N
XLogP2.06
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 90261989) is 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(F)c1.
What is the InChIKey of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is GMNACMUXOCFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 401.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90261989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).