[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

C38H50N2O5S — CID 78319741

IUPAC[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCOc1cc(/C=C/C(=O)NCCN2CCOCC2)ccc1OC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H50N2O5S/c1-29(2)10-8-11-30(3)12-9-13-31(4)20-27-46-36-15-7-6-14-33(36)38(42)45-34-18-16-32(28-35(34)43-5)17-19-37(41)39-21-22-40-23-25-44-26-24-40/h6-7,10,12,14-20,28H,8-9,11,13,21-27H2,1-5H3,(H,39,41)/b19-17+,30-12+,31-20+
InChIKeySEUCMULGCFGTCV-BPFAZEAHSA-N
MW646.89 g/mol
LogP7.89
Rot. Bonds17

About [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (PubChem CID 78319741) has the molecular formula C38H50N2O5S and a molecular weight of 646.89 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
PubChem CID78319741
Molecular FormulaC38H50N2O5S
Molecular Weight646.89 g/mol
Exact Mass646.34
IUPAC Name[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCOc1cc(/C=C/C(=O)NCCN2CCOCC2)ccc1OC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H50N2O5S/c1-29(2)10-8-11-30(3)12-9-13-31(4)20-27-46-36-15-7-6-14-33(36)38(42)45-34-18-16-32(28-35(34)43-5)17-19-37(41)39-21-22-40-23-25-44-26-24-40/h6-7,10,12,14-20,28H,8-9,11,13,21-27H2,1-5H3,(H,39,41)/b19-17+,30-12+,31-20+
InChIKeySEUCMULGCFGTCV-BPFAZEAHSA-N
XLogP7.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (CID 78319741) is [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is COc1cc(/C=C/C(=O)NCCN2CCOCC2)ccc1OC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The InChIKey is SEUCMULGCFGTCV-BPFAZEAHSA-N. The full InChI is InChI=1S/C38H50N2O5S/c1-29(2)10-8-11-30(3)12-9-13-31(4)20-27-46-36-15-7-6-14-33(36)38(42)45-34-18-16-32(28-35(34)43-5)17-19-37(41)39-21-22-40-23-25-44-26-24-40/h6-7,10,12,14-20,28H,8-9,11,13,21-27H2,1-5H3,(H,39,41)/b19-17+,30-12+,31-20+.
What are the key properties of [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate has a molecular weight of 646.89 g/mol, XLogP of 7.89, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is sourced from PubChem (CID 78319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).