4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C23H18ClN3O4 — CID 93250967

IUPAC4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl
InChIInChI=1S/C23H18ClN3O4/c1-3-14-8-19-17(10-18(14)24)15(9-20(28)31-19)12-27-21(29)23(2,26-22(27)30)16-6-4-13(11-25)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyKQABSEGJUSYSJY-HSZRJFAPSA-N
MW435.87 g/mol
LogP3.85
Rot. Bonds4

About 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 93250967) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID93250967
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl
InChIInChI=1S/C23H18ClN3O4/c1-3-14-8-19-17(10-18(14)24)15(9-20(28)31-19)12-27-21(29)23(2,26-22(27)30)16-6-4-13(11-25)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyKQABSEGJUSYSJY-HSZRJFAPSA-N
XLogP3.85
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 51250107
(5S)-3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242253
(5R)-3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242252
5-(4-chlorophenyl)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 5032782
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
4-[(4R)-4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 40918365
(5R)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242212

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 93250967) is 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is CCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl.
What is the InChIKey of 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is KQABSEGJUSYSJY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-3-14-8-19-17(10-18(14)24)15(9-20(28)31-19)12-27-21(29)23(2,26-22(27)30)16-6-4-13(11-25)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 435.87 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 93250967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).