benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate

C24H21FN5O6P — CID 129100493

IUPACbenzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
SMILESCOc1ccc(N(P)C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H21FN5O6P/c1-34-19-12-11-16(13-17(19)22(31)36-14-15-7-4-3-5-8-15)30(37)24(33)29-23(32)28(26-27-29)21-18(25)9-6-10-20(21)35-2/h3-13H,14,37H2,1-2H3
InChIKeyPLAAUXDFXCGBIN-UHFFFAOYSA-N
MW525.43 g/mol
LogP3.21
Rot. Bonds7

About benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate

benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate (PubChem CID 129100493) has the molecular formula C24H21FN5O6P and a molecular weight of 525.43 g/mol. Its IUPAC name is benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
PubChem CID129100493
Molecular FormulaC24H21FN5O6P
Molecular Weight525.43 g/mol
Exact Mass525.12
IUPAC Namebenzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
SMILESCOc1ccc(N(P)C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H21FN5O6P/c1-34-19-12-11-16(13-17(19)22(31)36-14-15-7-4-3-5-8-15)30(37)24(33)29-23(32)28(26-27-29)21-18(25)9-6-10-20(21)35-2/h3-13H,14,37H2,1-2H3
InChIKeyPLAAUXDFXCGBIN-UHFFFAOYSA-N
XLogP3.21
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate (CID 129100493) is benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate is COc1ccc(N(P)C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate?
The InChIKey is PLAAUXDFXCGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN5O6P/c1-34-19-12-11-16(13-17(19)22(31)36-14-15-7-4-3-5-8-15)30(37)24(33)29-23(32)28(26-27-29)21-18(25)9-6-10-20(21)35-2/h3-13H,14,37H2,1-2H3.
What are the key properties of benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate?
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate has a molecular weight of 525.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate is sourced from PubChem (CID 129100493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).