2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid

C14H15ClFNO4 — CID 76944120

IUPAC2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClFNO4/c1-21-7-6-12(14(19)20)17-13(18)5-3-9-2-4-11(16)10(15)8-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHYFWEPFSNICTHH-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.10
Rot. Bonds7

About 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid

2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid (PubChem CID 76944120) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
PubChem CID76944120
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClFNO4/c1-21-7-6-12(14(19)20)17-13(18)5-3-9-2-4-11(16)10(15)8-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyHYFWEPFSNICTHH-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 120702011
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104681799
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478002
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid (CID 76944120) is 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The InChIKey is HYFWEPFSNICTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-21-7-6-12(14(19)20)17-13(18)5-3-9-2-4-11(16)10(15)8-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid has a molecular weight of 315.73 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 76944120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).