(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C29H21ClN2O4 — CID 21378007

IUPAC(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C29H21ClN2O4/c1-18-6-2-5-9-25(18)32-28(34)24(27(33)31-29(32)35)16-23-22-8-4-3-7-20(22)12-15-26(23)36-17-19-10-13-21(30)14-11-19/h2-16H,17H2,1H3,(H,31,33,35)/b24-16+
InChIKeyLGLQGOORLFPQFJ-LFVJCYFKSA-N
MW496.95 g/mol
LogP6.05
Rot. Bonds5

About (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21378007) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21378007
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C29H21ClN2O4/c1-18-6-2-5-9-25(18)32-28(34)24(27(33)31-29(32)35)16-23-22-8-4-3-7-20(22)12-15-26(23)36-17-19-10-13-21(30)14-11-19/h2-16H,17H2,1H3,(H,31,33,35)/b24-16+
InChIKeyLGLQGOORLFPQFJ-LFVJCYFKSA-N
XLogP6.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377441
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2201874
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387312
2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 21378017
1-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3125421
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377704
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377856

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21378007) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LGLQGOORLFPQFJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H21ClN2O4/c1-18-6-2-5-9-25(18)32-28(34)24(27(33)31-29(32)35)16-23-22-8-4-3-7-20(22)12-15-26(23)36-17-19-10-13-21(30)14-11-19/h2-16H,17H2,1H3,(H,31,33,35)/b24-16+.
What are the key properties of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 496.95 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).