4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

C24H16Cl2N2O3 — CID 22918754

IUPAC4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N2C(=O)CCC2=O)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H16Cl2N2O3/c25-18-8-6-14(11-19(18)26)22-16-7-5-13-3-1-2-4-15(13)23(16)31-24(17(22)12-27)28-20(29)9-10-21(28)30/h1-4,6,8,11,22H,5,7,9-10H2
InChIKeyRBQCRCZMGHEODN-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.35
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 22918754) has the molecular formula C24H16Cl2N2O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID22918754
Molecular FormulaC24H16Cl2N2O3
Molecular Weight451.31 g/mol
Exact Mass450.05
IUPAC Name4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N2C(=O)CCC2=O)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H16Cl2N2O3/c25-18-8-6-14(11-19(18)26)22-16-7-5-13-3-1-2-4-15(13)23(16)31-24(17(22)12-27)28-20(29)9-10-21(28)30/h1-4,6,8,11,22H,5,7,9-10H2
InChIKeyRBQCRCZMGHEODN-UHFFFAOYSA-N
XLogP5.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (CID 22918754) is 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N2C(=O)CCC2=O)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is RBQCRCZMGHEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O3/c25-18-8-6-14(11-19(18)26)22-16-7-5-13-3-1-2-4-15(13)23(16)31-24(17(22)12-27)28-20(29)9-10-21(28)30/h1-4,6,8,11,22H,5,7,9-10H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 451.31 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 22918754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).