[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C19H17ClFNO3 — CID 7779878

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H17ClFNO3/c1-12-8-13(2)19(16(20)9-12)22-17(23)11-25-18(24)7-6-14-4-3-5-15(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+
InChIKeyKTWMURMFDBTGFV-VOTSOKGWSA-N
MW361.80 g/mol
LogP4.29
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7779878) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7779878
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H17ClFNO3/c1-12-8-13(2)19(16(20)9-12)22-17(23)11-25-18(24)7-6-14-4-3-5-15(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+
InChIKeyKTWMURMFDBTGFV-VOTSOKGWSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7779878) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is KTWMURMFDBTGFV-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-12-8-13(2)19(16(20)9-12)22-17(23)11-25-18(24)7-6-14-4-3-5-15(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 361.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7779878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).