2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid

C21H21NO6S — CID 6166005

IUPAC2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H21NO6S/c23-20(12-5-16-3-8-18(9-4-16)28-15-21(24)25)17-6-10-19(11-7-17)29(26,27)22-13-1-2-14-22/h3-12H,1-2,13-15H2,(H,24,25)/b12-5+
InChIKeyXHEVAADBJFIBQZ-LFYBBSHMSA-N
MW415.47 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid (PubChem CID 6166005) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
PubChem CID6166005
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H21NO6S/c23-20(12-5-16-3-8-18(9-4-16)28-15-21(24)25)17-6-10-19(11-7-17)29(26,27)22-13-1-2-14-22/h3-12H,1-2,13-15H2,(H,24,25)/b12-5+
InChIKeyXHEVAADBJFIBQZ-LFYBBSHMSA-N
XLogP2.83
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid (CID 6166005) is 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid?
The InChIKey is XHEVAADBJFIBQZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H21NO6S/c23-20(12-5-16-3-8-18(9-4-16)28-15-21(24)25)17-6-10-19(11-7-17)29(26,27)22-13-1-2-14-22/h3-12H,1-2,13-15H2,(H,24,25)/b12-5+.
What are the key properties of 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid has a molecular weight of 415.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6166005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).