4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid

C34H48N2O5 — CID 140995415

IUPAC4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid
SMILESCCCCCCCCN(C(=O)COCc1ccc(O)cc1)c1cc(NC/C=C(\C)CCC=C(C)C)ccc1C(=O)O
InChIInChI=1S/C34H48N2O5/c1-5-6-7-8-9-10-22-36(33(38)25-41-24-28-14-17-30(37)18-15-28)32-23-29(16-19-31(32)34(39)40)35-21-20-27(4)13-11-12-26(2)3/h12,14-20,23,35,37H,5-11,13,21-22,24-25H2,1-4H3,(H,39,40)/b27-20+
InChIKeyQZIYBTFNGBZPFX-NHFJDJAPSA-N
MW564.77 g/mol
LogP8.11
Rot. Bonds19

About 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid

4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid (PubChem CID 140995415) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid
PubChem CID140995415
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid
SMILESCCCCCCCCN(C(=O)COCc1ccc(O)cc1)c1cc(NC/C=C(\C)CCC=C(C)C)ccc1C(=O)O
InChIInChI=1S/C34H48N2O5/c1-5-6-7-8-9-10-22-36(33(38)25-41-24-28-14-17-30(37)18-15-28)32-23-29(16-19-31(32)34(39)40)35-21-20-27(4)13-11-12-26(2)3/h12,14-20,23,35,37H,5-11,13,21-22,24-25H2,1-4H3,(H,39,40)/b27-20+
InChIKeyQZIYBTFNGBZPFX-NHFJDJAPSA-N
XLogP8.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid
CID 140995423
4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
CID 67762934
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23301254
(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
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
ethyl 2-[benzyl-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetyl]amino]-4,6-bis(phenylmethoxy)benzoate
CID 70244685

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid?
The IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid (CID 140995415) is 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid.
What is the SMILES notation for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid?
The canonical SMILES for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid is CCCCCCCCN(C(=O)COCc1ccc(O)cc1)c1cc(NC/C=C(\C)CCC=C(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid?
The InChIKey is QZIYBTFNGBZPFX-NHFJDJAPSA-N. The full InChI is InChI=1S/C34H48N2O5/c1-5-6-7-8-9-10-22-36(33(38)25-41-24-28-14-17-30(37)18-15-28)32-23-29(16-19-31(32)34(39)40)35-21-20-27(4)13-11-12-26(2)3/h12,14-20,23,35,37H,5-11,13,21-22,24-25H2,1-4H3,(H,39,40)/b27-20+.
What are the key properties of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid?
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid has a molecular weight of 564.77 g/mol, XLogP of 8.11, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid is sourced from PubChem (CID 140995415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).