dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

C26H31NO5 — CID 102303017

IUPACdimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-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/N2CCOCC2)C=C1
InChIInChI=1S/C26H31NO5/c1-17(2)20-7-6-18(3)23-22(16-20)19(10-11-27-12-14-32-15-13-27)8-9-21(25(28)30-4)24(23)26(29)31-5/h6-11,16-17H,12-15H2,1-5H3/b11-10+
InChIKeyKJMFXNUQSAMUPT-ZHACJKMWSA-N
MW437.54 g/mol
LogP3.81
Rot. Bonds5

About dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 102303017) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID102303017
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Namedimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-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/N2CCOCC2)C=C1
InChIInChI=1S/C26H31NO5/c1-17(2)20-7-6-18(3)23-22(16-20)19(10-11-27-12-14-32-15-13-27)8-9-21(25(28)30-4)24(23)26(29)31-5/h6-11,16-17H,12-15H2,1-5H3/b11-10+
InChIKeyKJMFXNUQSAMUPT-ZHACJKMWSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303012
dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303016

Frequently Asked Questions

What is the IUPAC name of dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 102303017) is dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-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/N2CCOCC2)C=C1.
What is the InChIKey of dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is KJMFXNUQSAMUPT-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(2)20-7-6-18(3)23-22(16-20)19(10-11-27-12-14-32-15-13-27)8-9-21(25(28)30-4)24(23)26(29)31-5/h6-11,16-17H,12-15H2,1-5H3/b11-10+.
What are the key properties of dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-methyl-5-[(E)-2-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).