2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate

C20H19N4O6- — CID 9349944

IUPAC2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate
SMILESCOc1cc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H20N4O6/c1-20(9-8-13-6-4-3-5-7-13)18(26)23(19(27)22-20)21-12-14-10-15(24(28)29)17(25)16(11-14)30-2/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,27)/p-1/b21-12-/t20-/m1/s1
InChIKeyDOQMIEFQQIIGQK-COVVZGLNSA-M
MW411.39 g/mol
LogP1.95
Rot. Bonds7

About 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate

2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate (PubChem CID 9349944) has the molecular formula C20H19N4O6- and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate
PubChem CID9349944
Molecular FormulaC20H19N4O6-
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate
SMILESCOc1cc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H20N4O6/c1-20(9-8-13-6-4-3-5-7-13)18(26)23(19(27)22-20)21-12-14-10-15(24(28)29)17(25)16(11-14)30-2/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,27)/p-1/b21-12-/t20-/m1/s1
InChIKeyDOQMIEFQQIIGQK-COVVZGLNSA-M
XLogP1.95
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349922
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946
(5S)-5-methyl-3-[(Z)-(2-nitrophenyl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349708
(5S)-3-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349902
(5S)-3-[(Z)-(3-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349778
(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 135788096
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349691
(5R)-3-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 135673689
(5S)-3-[(Z)-(4-anilinophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9045219
(5S)-5-methyl-5-(2-phenylethyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9349777
2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
CID 9349998
(5S)-5-methyl-3-[(Z)-naphthalen-1-ylmethylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349665

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate (CID 9349944) is 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate is COc1cc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is DOQMIEFQQIIGQK-COVVZGLNSA-M. The full InChI is InChI=1S/C20H20N4O6/c1-20(9-8-13-6-4-3-5-7-13)18(26)23(19(27)22-20)21-12-14-10-15(24(28)29)17(25)16(11-14)30-2/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,27)/p-1/b21-12-/t20-/m1/s1.
What are the key properties of 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate?
2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 411.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 9349944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).