4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C28H22Cl2N2O6 — CID 46497577

IUPAC4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C28H22Cl2N2O6/c1-15(2)18-7-9-20(10-8-18)32-26(34)21(25(33)31-28(32)37)11-17-12-22(29)24(23(30)13-17)38-14-16-3-5-19(6-4-16)27(35)36/h3-13,15H,14H2,1-2H3,(H,35,36)(H,31,33,37)/b21-11+
InChIKeyQLVAWZUKHUHILS-SRZZPIQSSA-N
MW553.40 g/mol
LogP6.06
Rot. Bonds7

About 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 46497577) has the molecular formula C28H22Cl2N2O6 and a molecular weight of 553.40 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID46497577
Molecular FormulaC28H22Cl2N2O6
Molecular Weight553.40 g/mol
Exact Mass552.09
IUPAC Name4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C28H22Cl2N2O6/c1-15(2)18-7-9-20(10-8-18)32-26(34)21(25(33)31-28(32)37)11-17-12-22(29)24(23(30)13-17)38-14-16-3-5-19(6-4-16)27(35)36/h3-13,15H,14H2,1-2H3,(H,35,36)(H,31,33,37)/b21-11+
InChIKeyQLVAWZUKHUHILS-SRZZPIQSSA-N
XLogP6.06
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497579
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
4-[[2,4-dichloro-6-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126076891
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637
4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126076960
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
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
4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287196
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126065049
4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126078715

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 46497577) is 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is QLVAWZUKHUHILS-SRZZPIQSSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6/c1-15(2)18-7-9-20(10-8-18)32-26(34)21(25(33)31-28(32)37)11-17-12-22(29)24(23(30)13-17)38-14-16-3-5-19(6-4-16)27(35)36/h3-13,15H,14H2,1-2H3,(H,35,36)(H,31,33,37)/b21-11+.
What are the key properties of 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 553.40 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 46497577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).