(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H16N4O5 — CID 9118562

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H16N4O5/c1-13-22-23-24-25(13)18(9-14-5-3-2-4-6-14)21(28)29-12-15-10-20(27)30-19-11-16(26)7-8-17(15)19/h2-11,26H,12H2,1H3/b18-9-
InChIKeyXPSCPSFZARYGBH-NVMNQCDNSA-N
MW404.38 g/mol
LogP2.54
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 9118562) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID9118562
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H16N4O5/c1-13-22-23-24-25(13)18(9-14-5-3-2-4-6-14)21(28)29-12-15-10-20(27)30-19-11-16(26)7-8-17(15)19/h2-11,26H,12H2,1H3/b18-9-
InChIKeyXPSCPSFZARYGBH-NVMNQCDNSA-N
XLogP2.54
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 46796016
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
(2-phenoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556835
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
CID 6533691
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
(4-aminoquinazolin-2-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31223042
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6526656

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 9118562) is (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is XPSCPSFZARYGBH-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-13-22-23-24-25(13)18(9-14-5-3-2-4-6-14)21(28)29-12-15-10-20(27)30-19-11-16(26)7-8-17(15)19/h2-11,26H,12H2,1H3/b18-9-.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 404.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 9118562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).