[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C18H16N2O5 — CID 2533920

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC1=CC=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-13-6-9-15(10-7-13)19-17(21)12-25-18(22)11-8-14-4-2-3-5-16(14)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-8+
InChIKeySMWMDODHKSMTRA-DHZHZOJOSA-N
MW340.30 g/mol
LogP3.30
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2533920) has the molecular formula C18H16N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2533920
Molecular FormulaC18H16N2O5
Molecular Weight340.30 g/mol
Exact Mass340.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC1=CC=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-13-6-9-15(10-7-13)19-17(21)12-25-18(22)11-8-14-4-2-3-5-16(14)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-8+
InChIKeySMWMDODHKSMTRA-DHZHZOJOSA-N
XLogP3.30
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity506

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2475767
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489666
[2-(2-Methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587809
2-methoxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 885996
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2343079
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-(3-Nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2358036
2-ethoxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 2947334
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6393890

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2533920) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC1=CC=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-].
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is SMWMDODHKSMTRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-13-6-9-15(10-7-13)19-17(21)12-25-18(22)11-8-14-4-2-3-5-16(14)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-8+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 340.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2533920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).