[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C20H18ClN5O3 — CID 7908914

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C
InChIInChI=1S/C20H18ClN5O3/c1-13-8-9-16(21)11-17(13)22-19(27)12-29-20(28)18(26-14(2)23-24-25-26)10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,27)/b18-10-
InChIKeyLCCCTWORDQOJCO-ZDLGFXPLSA-N
MW411.85 g/mol
LogP3.12
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 7908914) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID7908914
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C
InChIInChI=1S/C20H18ClN5O3/c1-13-8-9-16(21)11-17(13)22-19(27)12-29-20(28)18(26-14(2)23-24-25-26)10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,27)/b18-10-
InChIKeyLCCCTWORDQOJCO-ZDLGFXPLSA-N
XLogP3.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
[2-oxo-2-(2-phenoxyanilino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 29324548
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6519339
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 4600545
2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6526656
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 42974913
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908870
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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 7908914) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is LCCCTWORDQOJCO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-13-8-9-16(21)11-17(13)22-19(27)12-29-20(28)18(26-14(2)23-24-25-26)10-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,27)/b18-10-.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 411.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7908914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).