5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

C19H14ClN3O7 — CID 6809616

IUPAC5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O
InChIInChI=1S/C19H14ClN3O7/c1-2-30-15-8-10(7-14(20)16(15)24)6-13-17(25)21-19(27)22(18(13)26)11-4-3-5-12(9-11)23(28)29/h3-9,24H,2H2,1H3,(H,21,25,27)
InChIKeyYOTOLDMPVDKGKC-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.02
Rot. Bonds5

About 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6809616) has the molecular formula C19H14ClN3O7 and a molecular weight of 431.79 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6809616
Molecular FormulaC19H14ClN3O7
Molecular Weight431.79 g/mol
Exact Mass431.05
IUPAC Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O
InChIInChI=1S/C19H14ClN3O7/c1-2-30-15-8-10(7-14(20)16(15)24)6-13-17(25)21-19(27)22(18(13)26)11-4-3-5-12(9-11)23(28)29/h3-9,24H,2H2,1H3,(H,21,25,27)
InChIKeyYOTOLDMPVDKGKC-UHFFFAOYSA-N
XLogP3.02
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
4-[[2-chloro-6-ethoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081183
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126230008
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339457
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126051243
(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126052663
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215608
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6800041
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2299110
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 1004078

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 6809616) is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YOTOLDMPVDKGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O7/c1-2-30-15-8-10(7-14(20)16(15)24)6-13-17(25)21-19(27)22(18(13)26)11-4-3-5-12(9-11)23(28)29/h3-9,24H,2H2,1H3,(H,21,25,27).
What are the key properties of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 431.79 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6809616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).