methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate

C28H43NO3 — CID 143619250

IUPACmethyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
SMILESCCCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1cc(C(=O)OC)ccc1OCC
InChIInChI=1S/C28H43NO3/c1-8-19-29(26-21-25(28(30)31-7)16-17-27(26)32-9-2)20-18-24(6)15-11-14-23(5)13-10-12-22(3)4/h12,14,16-18,21H,8-11,13,15,19-20H2,1-7H3/b23-14+,24-18+
InChIKeyUFXJPKIICCCYCM-WVDADPJUSA-N
MW441.66 g/mol
LogP7.51
Rot. Bonds14

About methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate

methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate (PubChem CID 143619250) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
PubChem CID143619250
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Namemethyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
SMILESCCCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1cc(C(=O)OC)ccc1OCC
InChIInChI=1S/C28H43NO3/c1-8-19-29(26-21-25(28(30)31-7)16-17-27(26)32-9-2)20-18-24(6)15-11-14-23(5)13-10-12-22(3)4/h12,14,16-18,21H,8-11,13,15,19-20H2,1-7H3/b23-14+,24-18+
InChIKeyUFXJPKIICCCYCM-WVDADPJUSA-N
XLogP7.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
CID 68706498
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
CID 154621173
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
CID 138518689
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate
CID 52912705
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The IUPAC name of methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate (CID 143619250) is methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate.
What is the SMILES notation for methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The canonical SMILES for methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate is CCCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1cc(C(=O)OC)ccc1OCC.
What is the InChIKey of methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
The InChIKey is UFXJPKIICCCYCM-WVDADPJUSA-N. The full InChI is InChI=1S/C28H43NO3/c1-8-19-29(26-21-25(28(30)31-7)16-17-27(26)32-9-2)20-18-24(6)15-11-14-23(5)13-10-12-22(3)4/h12,14,16-18,21H,8-11,13,15,19-20H2,1-7H3/b23-14+,24-18+.
What are the key properties of methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate?
methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate has a molecular weight of 441.66 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate is sourced from PubChem (CID 143619250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).