bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H33NO10 — CID 67919921

IUPACbis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(C)=O)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C33H33NO10/c1-18-29(37)25-13-9-12-24(31(25)44-30(18)23-10-7-6-8-11-23)28-26(32(38)42-16-14-40-21(4)35)19(2)34-20(3)27(28)33(39)43-17-15-41-22(5)36/h6-13,28,34H,14-17H2,1-5H3
InChIKeyAXAJYXCNWMNUPM-UHFFFAOYSA-N
MW603.62 g/mol
LogP4.22
Rot. Bonds10

About bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67919921) has the molecular formula C33H33NO10 and a molecular weight of 603.62 g/mol. Its IUPAC name is bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67919921
Molecular FormulaC33H33NO10
Molecular Weight603.62 g/mol
Exact Mass603.21
IUPAC Namebis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(C)=O)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C33H33NO10/c1-18-29(37)25-13-9-12-24(31(25)44-30(18)23-10-7-6-8-11-23)28-26(32(38)42-16-14-40-21(4)35)19(2)34-20(3)27(28)33(39)43-17-15-41-22(5)36/h6-13,28,34H,14-17H2,1-5H3
InChIKeyAXAJYXCNWMNUPM-UHFFFAOYSA-N
XLogP4.22
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67919921) is bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(C)=O)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AXAJYXCNWMNUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO10/c1-18-29(37)25-13-9-12-24(31(25)44-30(18)23-10-7-6-8-11-23)28-26(32(38)42-16-14-40-21(4)35)19(2)34-20(3)27(28)33(39)43-17-15-41-22(5)36/h6-13,28,34H,14-17H2,1-5H3.
What are the key properties of bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 603.62 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67919921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).