ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate

C23H23ClN4O6 — CID 118236315

IUPACethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(Cl)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C23H23ClN4O6/c1-5-33-22(31)21(30)14(3)20(29)15-9-10-19(13(2)11-15)34-12-16-17(24)7-6-8-18(16)28-23(32)27(4)25-26-28/h6-11,14H,5,12H2,1-4H3
InChIKeyKKSKBLKCWJABKM-UHFFFAOYSA-N
MW486.91 g/mol
LogP2.46
Rot. Bonds9

About ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate

ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate (PubChem CID 118236315) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
PubChem CID118236315
Molecular FormulaC23H23ClN4O6
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Nameethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(Cl)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C23H23ClN4O6/c1-5-33-22(31)21(30)14(3)20(29)15-9-10-19(13(2)11-15)34-12-16-17(24)7-6-8-18(16)28-23(32)27(4)25-26-28/h6-11,14H,5,12H2,1-4H3
InChIKeyKKSKBLKCWJABKM-UHFFFAOYSA-N
XLogP2.46
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236393
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236353
1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 121336359
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 154473115
1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate (CID 118236315) is ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate is CCOC(=O)C(=O)C(C)C(=O)c1ccc(OCc2c(Cl)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate?
The InChIKey is KKSKBLKCWJABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6/c1-5-33-22(31)21(30)14(3)20(29)15-9-10-19(13(2)11-15)34-12-16-17(24)7-6-8-18(16)28-23(32)27(4)25-26-28/h6-11,14H,5,12H2,1-4H3.
What are the key properties of ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate?
ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate has a molecular weight of 486.91 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate is sourced from PubChem (CID 118236315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).