(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid

C16H18ClF2NO4 — CID 178117900

IUPAC(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
SMILESCCC(Oc1cc(F)c(Cl)c(F)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H18ClF2NO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(18)14(17)11(19)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+
InChIKeyPTODWCKFLQTNDM-AATRIKPKSA-N
MW361.77 g/mol
LogP3.31
Rot. Bonds7

About (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid

(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid (PubChem CID 178117900) has the molecular formula C16H18ClF2NO4 and a molecular weight of 361.77 g/mol. Its IUPAC name is (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
PubChem CID178117900
Molecular FormulaC16H18ClF2NO4
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
SMILESCCC(Oc1cc(F)c(Cl)c(F)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H18ClF2NO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(18)14(17)11(19)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+
InChIKeyPTODWCKFLQTNDM-AATRIKPKSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117894
(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117908
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117852
methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
CID 178117837
methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
CID 178117830
(2S)-N-tert-butyl-2-(3-methylphenoxy)butanamide
CID 92672891
N-tert-butyl-2-(4-ethylphenoxy)butanamide
CID 53288787
N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-(3-methoxyquinolin-6-yl)oxybutanamide
CID 88889384
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid (CID 178117900) is (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid is CCC(Oc1cc(F)c(Cl)c(F)c1)C(=O)NC(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The InChIKey is PTODWCKFLQTNDM-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18ClF2NO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(18)14(17)11(19)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+.
What are the key properties of (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid?
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid has a molecular weight of 361.77 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid is sourced from PubChem (CID 178117900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).