N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide

C24H26Cl2N2O4 — CID 90314727

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(OCCCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C24H26Cl2N2O4/c1-16-5-8-18(9-6-16)32-13-3-12-28-15-19(22(29)24(28)31)23(30)27-11-2-4-17-7-10-20(25)21(26)14-17/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,27,30)
InChIKeyFTTSTCQOATUACH-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.47
Rot. Bonds10

About N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90314727) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90314727
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(OCCCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C24H26Cl2N2O4/c1-16-5-8-18(9-6-16)32-13-3-12-28-15-19(22(29)24(28)31)23(30)27-11-2-4-17-7-10-20(25)21(26)14-17/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,27,30)
InChIKeyFTTSTCQOATUACH-UHFFFAOYSA-N
XLogP4.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide (CID 90314727) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide is Cc1ccc(OCCCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is FTTSTCQOATUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c1-16-5-8-18(9-6-16)32-13-3-12-28-15-19(22(29)24(28)31)23(30)27-11-2-4-17-7-10-20(25)21(26)14-17/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,27,30).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 477.39 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90314727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).