6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid

C25H23Cl2NO5 — CID 92849013

IUPAC6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2NO5/c26-17-11-12-18(19(27)15-17)23-22(20(29)13-10-16-7-3-1-4-8-16)24(32)25(33)28(23)14-6-2-5-9-21(30)31/h1,3-4,7-8,10-13,15,23,32H,2,5-6,9,14H2,(H,30,31)/b13-10+/t23-/m1/s1
InChIKeyZWMVFKYRRIGRFP-UQNNOOFXSA-N
MW488.37 g/mol
LogP5.62
Rot. Bonds10

About 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid

6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid (PubChem CID 92849013) has the molecular formula C25H23Cl2NO5 and a molecular weight of 488.37 g/mol. Its IUPAC name is 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
PubChem CID92849013
Molecular FormulaC25H23Cl2NO5
Molecular Weight488.37 g/mol
Exact Mass487.10
IUPAC Name6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2NO5/c26-17-11-12-18(19(27)15-17)23-22(20(29)13-10-16-7-3-1-4-8-16)24(32)25(33)28(23)14-6-2-5-9-21(30)31/h1,3-4,7-8,10-13,15,23,32H,2,5-6,9,14H2,(H,30,31)/b13-10+/t23-/m1/s1
InChIKeyZWMVFKYRRIGRFP-UQNNOOFXSA-N
XLogP5.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 1286299
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
(2R)-2-(2-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28699307
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430652
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5052911
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697190
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430641

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid (CID 92849013) is 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?
The InChIKey is ZWMVFKYRRIGRFP-UQNNOOFXSA-N. The full InChI is InChI=1S/C25H23Cl2NO5/c26-17-11-12-18(19(27)15-17)23-22(20(29)13-10-16-7-3-1-4-8-16)24(32)25(33)28(23)14-6-2-5-9-21(30)31/h1,3-4,7-8,10-13,15,23,32H,2,5-6,9,14H2,(H,30,31)/b13-10+/t23-/m1/s1.
What are the key properties of 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?
6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid has a molecular weight of 488.37 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 92849013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).