N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide

C23H28FN5O4 — CID 90076443

IUPACN-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)C(C)C
InChIInChI=1S/C23H28FN5O4/c1-6-7-13-33-19-12-11-16(4)14-18(19)27(15(2)3)22(30)29-23(31)28(25-26-29)21-17(24)9-8-10-20(21)32-5/h8-12,14-15H,6-7,13H2,1-5H3
InChIKeyODZSSVFZKNZIRW-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.95
Rot. Bonds8

About N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide

N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide (PubChem CID 90076443) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
PubChem CID90076443
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC NameN-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)C(C)C
InChIInChI=1S/C23H28FN5O4/c1-6-7-13-33-19-12-11-16(4)14-18(19)27(15(2)3)22(30)29-23(31)28(25-26-29)21-17(24)9-8-10-20(21)32-5/h8-12,14-15H,6-7,13H2,1-5H3
InChIKeyODZSSVFZKNZIRW-UHFFFAOYSA-N
XLogP3.95
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide?
The IUPAC name of N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide (CID 90076443) is N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide?
The canonical SMILES for N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide is CCCCOc1ccc(C)cc1N(C(=O)n1nnn(-c2c(F)cccc2OC)c1=O)C(C)C.
What is the InChIKey of N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide?
The InChIKey is ODZSSVFZKNZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-6-7-13-33-19-12-11-16(4)14-18(19)27(15(2)3)22(30)29-23(31)28(25-26-29)21-17(24)9-8-10-20(21)32-5/h8-12,14-15H,6-7,13H2,1-5H3.
What are the key properties of N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide?
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide is sourced from PubChem (CID 90076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).