[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate

C21H18O6 — CID 168599696

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)cc1
InChIInChI=1S/C21H18O6/c1-13-4-8-15(9-5-13)18(22)25-16-10-6-14(7-11-16)12-17-19(23)26-21(2,3)27-20(17)24/h4-12H,1-3H3
InChIKeySCRAYYHCQQUXTL-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.43
Rot. Bonds3

About [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 168599696) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID168599696
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)cc1
InChIInChI=1S/C21H18O6/c1-13-4-8-15(9-5-13)18(22)25-16-10-6-14(7-11-16)12-17-19(23)26-21(2,3)27-20(17)24/h4-12H,1-3H3
InChIKeySCRAYYHCQQUXTL-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3288875
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate (CID 168599696) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)cc1.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is SCRAYYHCQQUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-13-4-8-15(9-5-13)18(22)25-16-10-6-14(7-11-16)12-17-19(23)26-21(2,3)27-20(17)24/h4-12H,1-3H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 366.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 168599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).