[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C15H17ClFNO3 — CID 7880700

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-10(2)8-18-14(19)9-21-15(20)6-4-11-3-5-13(17)12(16)7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)/b6-4+
InChIKeyMBRDANULAICZJZ-GQCTYLIASA-N
MW313.76 g/mol
LogP2.81
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880700) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880700
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-10(2)8-18-14(19)9-21-15(20)6-4-11-3-5-13(17)12(16)7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)/b6-4+
InChIKeyMBRDANULAICZJZ-GQCTYLIASA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.81
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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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187398
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880713
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613498
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880700) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is CC(C)CNC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is MBRDANULAICZJZ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10(2)8-18-14(19)9-21-15(20)6-4-11-3-5-13(17)12(16)7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)/b6-4+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 313.76 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).