dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate

C23H27NO4 — CID 102303013

IUPACdimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N(C)C)C=C1
InChIInChI=1S/C23H27NO4/c1-14-12-15(2)19-17(10-11-24(4)5)8-9-18(22(25)27-6)21(23(26)28-7)20(19)16(3)13-14/h8-13H,1-7H3/b11-10+
InChIKeyUBJINUWTELCXDT-ZHACJKMWSA-N
MW381.47 g/mol
LogP3.79
Rot. Bonds4

About dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate

dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate (PubChem CID 102303013) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate
PubChem CID102303013
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namedimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N(C)C)C=C1
InChIInChI=1S/C23H27NO4/c1-14-12-15(2)19-17(10-11-24(4)5)8-9-18(22(25)27-6)21(23(26)28-7)20(19)16(3)13-14/h8-13H,1-7H3/b11-10+
InChIKeyUBJINUWTELCXDT-ZHACJKMWSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
CID 102303015
dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
CID 102303021
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303012
dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303014

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate (CID 102303013) is dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N(C)C)C=C1.
What is the InChIKey of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate?
The InChIKey is UBJINUWTELCXDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-12-15(2)19-17(10-11-24(4)5)8-9-18(22(25)27-6)21(23(26)28-7)20(19)16(3)13-14/h8-13H,1-7H3/b11-10+.
What are the key properties of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate?
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).