(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C23H20N4O4 — CID 7908896

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1ccc2c(COC(=O)/C(=C/c3ccccc3)n3nnnc3C)cc(=O)oc2c1C
InChIInChI=1S/C23H20N4O4/c1-14-9-10-19-18(12-21(28)31-22(19)15(14)2)13-30-23(29)20(27-16(3)24-25-26-27)11-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b20-11-
InChIKeyLMTFJJPQBSDUGD-JAIQZWGSSA-N
MW416.44 g/mol
LogP3.45
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 7908896) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID7908896
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1ccc2c(COC(=O)/C(=C/c3ccccc3)n3nnnc3C)cc(=O)oc2c1C
InChIInChI=1S/C23H20N4O4/c1-14-9-10-19-18(12-21(28)31-22(19)15(14)2)13-30-23(29)20(27-16(3)24-25-26-27)11-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b20-11-
InChIKeyLMTFJJPQBSDUGD-JAIQZWGSSA-N
XLogP3.45
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 9118562
(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
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
7,8-dimethyl-4-[(5-methyltetrazol-1-yl)methyl]chromen-2-one
CID 75482323
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537314
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990523
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 7908896) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1ccc2c(COC(=O)/C(=C/c3ccccc3)n3nnnc3C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is LMTFJJPQBSDUGD-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14-9-10-19-18(12-21(28)31-22(19)15(14)2)13-30-23(29)20(27-16(3)24-25-26-27)11-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b20-11-.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 416.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7908896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).