methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate

C22H16ClN5O4 — CID 34164149

IUPACmethyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C22H16ClN5O4/c1-31-22(30)17-12-15(9-10-18(17)23)24-21(29)19(13-16-8-5-11-32-16)28-20(25-26-27-28)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,29)/b19-13-
InChIKeyOUKFIAZVERFHAN-UYRXBGFRSA-N
MW449.85 g/mol
LogP4.01
Rot. Bonds6

About methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate

methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 34164149) has the molecular formula C22H16ClN5O4 and a molecular weight of 449.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID34164149
Molecular FormulaC22H16ClN5O4
Molecular Weight449.85 g/mol
Exact Mass449.09
IUPAC Namemethyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C22H16ClN5O4/c1-31-22(30)17-12-15(9-10-18(17)23)24-21(29)19(13-16-8-5-11-32-16)28-20(25-26-27-28)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,29)/b19-13-
InChIKeyOUKFIAZVERFHAN-UYRXBGFRSA-N
XLogP4.01
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate (CID 34164149) is methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is OUKFIAZVERFHAN-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16ClN5O4/c1-31-22(30)17-12-15(9-10-18(17)23)24-21(29)19(13-16-8-5-11-32-16)28-20(25-26-27-28)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,29)/b19-13-.
What are the key properties of methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 449.85 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 34164149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).