methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate

C17H21ClFNO4 — CID 178117837

IUPACmethyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
SMILESCCC(Oc1cc(F)cc(Cl)c1)C(=O)NC(C)(C)/C=C/C(=O)OC
InChIInChI=1S/C17H21ClFNO4/c1-5-14(24-13-9-11(18)8-12(19)10-13)16(22)20-17(2,3)7-6-15(21)23-4/h6-10,14H,5H2,1-4H3,(H,20,22)/b7-6+
InChIKeyYTRMRJDGXHMNFA-VOTSOKGWSA-N
MW357.81 g/mol
LogP3.26
Rot. Bonds7

About methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate

methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate (PubChem CID 178117837) has the molecular formula C17H21ClFNO4 and a molecular weight of 357.81 g/mol. Its IUPAC name is methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
PubChem CID178117837
Molecular FormulaC17H21ClFNO4
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Namemethyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
SMILESCCC(Oc1cc(F)cc(Cl)c1)C(=O)NC(C)(C)/C=C/C(=O)OC
InChIInChI=1S/C17H21ClFNO4/c1-5-14(24-13-9-11(18)8-12(19)10-13)16(22)20-17(2,3)7-6-15(21)23-4/h6-10,14H,5H2,1-4H3,(H,20,22)/b7-6+
InChIKeyYTRMRJDGXHMNFA-VOTSOKGWSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
CID 178117830
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
(E)-4-[2-(3-fluoro-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117836
(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117908
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117894
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117852
1-chloro-3-fluoro-5-pentan-3-yloxybenzene
CID 166779713
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
(2S)-N-(3,5-dichlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 94020016
2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
CID 173117126
2-[(5-chloro-3-pyridinyl)oxy]-N-(2-methylhept-3-yn-2-yl)butanamide
CID 21078391

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate (CID 178117837) is methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate is CCC(Oc1cc(F)cc(Cl)c1)C(=O)NC(C)(C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate?
The InChIKey is YTRMRJDGXHMNFA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21ClFNO4/c1-5-14(24-13-9-11(18)8-12(19)10-13)16(22)20-17(2,3)7-6-15(21)23-4/h6-10,14H,5H2,1-4H3,(H,20,22)/b7-6+.
What are the key properties of methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate?
methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate has a molecular weight of 357.81 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate is sourced from PubChem (CID 178117837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).