dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C30H31NO8 — CID 23438919

IUPACdimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCCCCOc1cc2ccccc2oc1=O
InChIInChI=1S/C30H31NO8/c1-18-25(29(33)35-3)27(26(19(2)31-18)30(34)36-4)21-12-6-8-14-23(21)37-15-9-10-16-38-24-17-20-11-5-7-13-22(20)39-28(24)32/h5-8,11-14,17,27,31H,9-10,15-16H2,1-4H3
InChIKeyXXKLYUMDYAHIDF-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.61
Rot. Bonds10

About dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23438919) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23438919
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Namedimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCCCCOc1cc2ccccc2oc1=O
InChIInChI=1S/C30H31NO8/c1-18-25(29(33)35-3)27(26(19(2)31-18)30(34)36-4)21-12-6-8-14-23(21)37-15-9-10-16-38-24-17-20-11-5-7-13-22(20)39-28(24)32/h5-8,11-14,17,27,31H,9-10,15-16H2,1-4H3
InChIKeyXXKLYUMDYAHIDF-UHFFFAOYSA-N
XLogP4.61
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 23438919) is dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCCCCOc1cc2ccccc2oc1=O.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XXKLYUMDYAHIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-18-25(29(33)35-3)27(26(19(2)31-18)30(34)36-4)21-12-6-8-14-23(21)37-15-9-10-16-38-24-17-20-11-5-7-13-22(20)39-28(24)32/h5-8,11-14,17,27,31H,9-10,15-16H2,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.58 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23438919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).