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

C22H17N5O4 — CID 24684522

IUPACmethyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H17N5O4/c1-30-22(29)17-11-5-6-12-18(17)23-21(28)19(14-16-10-7-13-31-16)27-20(24-25-26-27)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,28)/b19-14-
InChIKeyQPUJNGVYWSNNOR-RGEXLXHISA-N
MW415.41 g/mol
LogP3.36
Rot. Bonds6

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

methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 24684522) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID24684522
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Namemethyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H17N5O4/c1-30-22(29)17-11-5-6-12-18(17)23-21(28)19(14-16-10-7-13-31-16)27-20(24-25-26-27)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,28)/b19-14-
InChIKeyQPUJNGVYWSNNOR-RGEXLXHISA-N
XLogP3.36
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-3-(furan-2-yl)-N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661286
methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
CID 34164149
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661294
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 18280518
(Z)-N-(4-chloro-3-fluorophenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 55796584
propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
CID 134037138
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 55360248
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 24577262
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate (CID 24684522) is methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is QPUJNGVYWSNNOR-RGEXLXHISA-N. The full InChI is InChI=1S/C22H17N5O4/c1-30-22(29)17-11-5-6-12-18(17)23-21(28)19(14-16-10-7-13-31-16)27-20(24-25-26-27)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,28)/b19-14-.
What are the key properties of methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 415.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 24684522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).