ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane

C41H63NO3 — CID 142049522

IUPACethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane
SMILESC/C=C\C(=C/CC)NCCCCCOc1ccccc1/C=C/C(CCCCC(C)C)Cc1ccc(C(=O)OCC)cc1.CCC
InChIInChI=1S/C38H55NO3.C3H8/c1-6-16-36(17-7-2)39-28-14-9-15-29-42-37-21-13-12-20-34(37)25-22-32(19-11-10-18-31(4)5)30-33-23-26-35(27-24-33)38(40)41-8-3;1-3-2/h6,12-13,16-17,20-27,31-32,39H,7-11,14-15,18-19,28-30H2,1-5H3;3H2,1-2H3/b16-6-,25-22+,36-17+;
InChIKeyUJXKOIOPABJNNZ-QKROVLNASA-N
MW617.96 g/mol
LogP11.38
Rot. Bonds21

About ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane

ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane (PubChem CID 142049522) has the molecular formula C41H63NO3 and a molecular weight of 617.96 g/mol. Its IUPAC name is ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane.

Molecular Properties

Compound Nameethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane
PubChem CID142049522
Molecular FormulaC41H63NO3
Molecular Weight617.96 g/mol
Exact Mass617.48
IUPAC Nameethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane
SMILESC/C=C\C(=C/CC)NCCCCCOc1ccccc1/C=C/C(CCCCC(C)C)Cc1ccc(C(=O)OCC)cc1.CCC
InChIInChI=1S/C38H55NO3.C3H8/c1-6-16-36(17-7-2)39-28-14-9-15-29-42-37-21-13-12-20-34(37)25-22-32(19-11-10-18-31(4)5)30-33-23-26-35(27-24-33)38(40)41-8-3;1-3-2/h6,12-13,16-17,20-27,31-32,39H,7-11,14-15,18-19,28-30H2,1-5H3;3H2,1-2H3/b16-6-,25-22+,36-17+;
InChIKeyUJXKOIOPABJNNZ-QKROVLNASA-N
XLogP11.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.96
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane?
The IUPAC name of ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane (CID 142049522) is ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane.
What is the SMILES notation for ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane?
The canonical SMILES for ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane is C/C=C\C(=C/CC)NCCCCCOc1ccccc1/C=C/C(CCCCC(C)C)Cc1ccc(C(=O)OCC)cc1.CCC.
What is the InChIKey of ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane?
The InChIKey is UJXKOIOPABJNNZ-QKROVLNASA-N. The full InChI is InChI=1S/C38H55NO3.C3H8/c1-6-16-36(17-7-2)39-28-14-9-15-29-42-37-21-13-12-20-34(37)25-22-32(19-11-10-18-31(4)5)30-33-23-26-35(27-24-33)38(40)41-8-3;1-3-2/h6,12-13,16-17,20-27,31-32,39H,7-11,14-15,18-19,28-30H2,1-5H3;3H2,1-2H3/b16-6-,25-22+,36-17+;.
What are the key properties of ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane?
ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane has a molecular weight of 617.96 g/mol, XLogP of 11.38, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane is sourced from PubChem (CID 142049522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).