butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid

C19H25Cl2N2O6P — CID 87937898

IUPACbutan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H25Cl2N2O6P/c1-4-12(2)29-30(27,28)8-7-23-11-14(17(24)19(23)26)18(25)22(3)10-13-5-6-15(20)16(21)9-13/h5-6,9,12,24H,4,7-8,10-11H2,1-3H3,(H,27,28)
InChIKeySRUBBIFYQNNJDR-UHFFFAOYSA-N
MW479.30 g/mol
LogP3.61
Rot. Bonds9

About butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid

butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid (PubChem CID 87937898) has the molecular formula C19H25Cl2N2O6P and a molecular weight of 479.30 g/mol. Its IUPAC name is butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid
PubChem CID87937898
Molecular FormulaC19H25Cl2N2O6P
Molecular Weight479.30 g/mol
Exact Mass478.08
IUPAC Namebutan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H25Cl2N2O6P/c1-4-12(2)29-30(27,28)8-7-23-11-14(17(24)19(23)26)18(25)22(3)10-13-5-6-15(20)16(21)9-13/h5-6,9,12,24H,4,7-8,10-11H2,1-3H3,(H,27,28)
InChIKeySRUBBIFYQNNJDR-UHFFFAOYSA-N
XLogP3.61
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-1-(2-hydroxyethyl)-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704636
methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
CID 142849014
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
CID 54704662
N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704631
N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide
CID 142849038
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 86728184
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide
CID 61174614
2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide;hydrochloride
CID 119683628
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489429
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306356

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid (CID 87937898) is butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid is CCC(C)OP(=O)(O)CCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid?
The InChIKey is SRUBBIFYQNNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N2O6P/c1-4-12(2)29-30(27,28)8-7-23-11-14(17(24)19(23)26)18(25)22(3)10-13-5-6-15(20)16(21)9-13/h5-6,9,12,24H,4,7-8,10-11H2,1-3H3,(H,27,28).
What are the key properties of butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid?
butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid has a molecular weight of 479.30 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid is sourced from PubChem (CID 87937898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).