1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione

C18H20Cl2NO5P — CID 57139709

IUPAC1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCOP(=O)(OCC)C(Cl)=Cc1cc(N2C(=O)C(C)=C(C)C2=O)ccc1Cl
InChIInChI=1S/C18H20Cl2NO5P/c1-5-25-27(24,26-6-2)16(20)10-13-9-14(7-8-15(13)19)21-17(22)11(3)12(4)18(21)23/h7-10H,5-6H2,1-4H3
InChIKeyRTNJNBDTCKKPJF-UHFFFAOYSA-N
MW432.24 g/mol
LogP5.35
Rot. Bonds7

About 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione

1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 57139709) has the molecular formula C18H20Cl2NO5P and a molecular weight of 432.24 g/mol. Its IUPAC name is 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID57139709
Molecular FormulaC18H20Cl2NO5P
Molecular Weight432.24 g/mol
Exact Mass431.05
IUPAC Name1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCOP(=O)(OCC)C(Cl)=Cc1cc(N2C(=O)C(C)=C(C)C2=O)ccc1Cl
InChIInChI=1S/C18H20Cl2NO5P/c1-5-25-27(24,26-6-2)16(20)10-13-9-14(7-8-15(13)19)21-17(22)11(3)12(4)18(21)23/h7-10H,5-6H2,1-4H3
InChIKeyRTNJNBDTCKKPJF-UHFFFAOYSA-N
XLogP5.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione (CID 57139709) is 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione is CCOP(=O)(OCC)C(Cl)=Cc1cc(N2C(=O)C(C)=C(C)C2=O)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is RTNJNBDTCKKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2NO5P/c1-5-25-27(24,26-6-2)16(20)10-13-9-14(7-8-15(13)19)21-17(22)11(3)12(4)18(21)23/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 432.24 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 57139709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).