[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

C16H11ClFN5O3 — CID 7399552

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-n1cnnn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClFN5O3/c17-12-7-10(5-6-13(12)18)20-15(24)8-26-16(25)11-3-1-2-4-14(11)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24)
InChIKeyKWOKDCARFQQPRJ-UHFFFAOYSA-N
MW375.75 g/mol
LogP2.25
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7399552) has the molecular formula C16H11ClFN5O3 and a molecular weight of 375.75 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID7399552
Molecular FormulaC16H11ClFN5O3
Molecular Weight375.75 g/mol
Exact Mass375.05
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-n1cnnn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClFN5O3/c17-12-7-10(5-6-13(12)18)20-15(24)8-26-16(25)11-3-1-2-4-14(11)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24)
InChIKeyKWOKDCARFQQPRJ-UHFFFAOYSA-N
XLogP2.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 30563396
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
N-(3-chloro-4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 2709063
[2-(2-acetylanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399359
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573552
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399330
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399528

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (CID 7399552) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccccc1-n1cnnn1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is KWOKDCARFQQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3/c17-12-7-10(5-6-13(12)18)20-15(24)8-26-16(25)11-3-1-2-4-14(11)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 375.75 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).