dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

C24H29NO4 — CID 102303012

IUPACdimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N(C)C)C=C1
InChIInChI=1S/C24H29NO4/c1-15(2)18-9-8-16(3)21-20(14-18)17(12-13-25(4)5)10-11-19(23(26)28-6)22(21)24(27)29-7/h8-15H,1-7H3/b13-12+
InChIKeyJNPSNBYYJRDOHF-OUKQBFOZSA-N
MW395.50 g/mol
LogP4.04
Rot. Bonds5

About dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 102303012) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID102303012
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namedimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N(C)C)C=C1
InChIInChI=1S/C24H29NO4/c1-15(2)18-9-8-16(3)21-20(14-18)17(12-13-25(4)5)10-11-19(23(26)28-6)22(21)24(27)29-7/h8-15H,1-7H3/b13-12+
InChIKeyJNPSNBYYJRDOHF-OUKQBFOZSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.04
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]-6,8,10-trimethylheptalene-1,2-dicarboxylate
CID 102303013
dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303014
dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303016
dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303017
methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
CID 102303018
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
CID 102303020

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 102303012) is dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N(C)C)C=C1.
What is the InChIKey of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is JNPSNBYYJRDOHF-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15(2)18-9-8-16(3)21-20(14-18)17(12-13-25(4)5)10-11-19(23(26)28-6)22(21)24(27)29-7/h8-15H,1-7H3/b13-12+.
What are the key properties of dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.04, 5 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]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).