(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

C14H14ClNO4 — CID 115957093

IUPAC(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1=O
InChIInChI=1S/C14H14ClNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyAXIYYEGYAOODCN-AATRIKPKSA-N
MW295.72 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 115957093) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
PubChem CID115957093
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1=O
InChIInChI=1S/C14H14ClNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyAXIYYEGYAOODCN-AATRIKPKSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.05
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

1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
(E)-3-[5-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 107699614
(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115956957
1-[2-(2-Chlorophenoxy)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257989
1-[2-(4-Chloro-2-methylphenoxy)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258410
1-[2-(2-Chlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258452
1-[2-(2-Chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259294
1-[2-(2-Chloro-5-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259408
1-[2-(3-Chloro-2-methylphenoxy)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259490
1-[2-(2-Chloro-4-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353726
1-[2-(2-Chlorophenoxy)butanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120202551
(3S,4S)-1-[2-(4-chloro-2-methylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951072

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (CID 115957093) is (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is CN1CCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1=O.
What is the InChIKey of (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is AXIYYEGYAOODCN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 295.72 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).