benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate

C26H25N5O6 — CID 58502217

IUPACbenzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate
SMILESCCN(C(=O)n1nnn(-c2ccccc2OC)c1=O)c1ccc(OC)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25N5O6/c1-4-29(25(33)31-26(34)30(27-28-31)21-12-8-9-13-23(21)36-3)19-14-15-22(35-2)20(16-19)24(32)37-17-18-10-6-5-7-11-18/h5-16H,4,17H2,1-3H3
InChIKeyBTOBTFKWDQTPNE-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.30
Rot. Bonds8

About benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate

benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate (PubChem CID 58502217) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate
PubChem CID58502217
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Namebenzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate
SMILESCCN(C(=O)n1nnn(-c2ccccc2OC)c1=O)c1ccc(OC)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25N5O6/c1-4-29(25(33)31-26(34)30(27-28-31)21-12-8-9-13-23(21)36-3)19-14-15-22(35-2)20(16-19)24(32)37-17-18-10-6-5-7-11-18/h5-16H,4,17H2,1-3H3
InChIKeyBTOBTFKWDQTPNE-UHFFFAOYSA-N
XLogP3.30
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate (CID 58502217) is benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate is CCN(C(=O)n1nnn(-c2ccccc2OC)c1=O)c1ccc(OC)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate?
The InChIKey is BTOBTFKWDQTPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-4-29(25(33)31-26(34)30(27-28-31)21-12-8-9-13-23(21)36-3)19-14-15-22(35-2)20(16-19)24(32)37-17-18-10-6-5-7-11-18/h5-16H,4,17H2,1-3H3.
What are the key properties of benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate?
benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate has a molecular weight of 503.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 58502217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).