4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide

C42H54N2O6S — CID 70191866

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(C(=O)O)cc1.COc1ccc(SCCNC(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)nc1
InChIInChI=1S/C25H32N2O3S.C17H22O3/c1-19(2)6-5-7-20(3)14-16-30-22-10-8-21(9-11-22)25(28)26-15-17-31-24-13-12-23(29-4)18-27-24;1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h6,8-14,18H,5,7,15-17H2,1-4H3,(H,26,28);5,7-11H,4,6,12H2,1-3H3,(H,18,19)/b20-14+;14-11+
InChIKeyFPVIFOMPNQYILG-LRGUWHOJSA-N
MW714.97 g/mol
LogP10.14
Rot. Bonds19

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide (PubChem CID 70191866) has the molecular formula C42H54N2O6S and a molecular weight of 714.97 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
PubChem CID70191866
Molecular FormulaC42H54N2O6S
Molecular Weight714.97 g/mol
Exact Mass714.37
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(C(=O)O)cc1.COc1ccc(SCCNC(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)nc1
InChIInChI=1S/C25H32N2O3S.C17H22O3/c1-19(2)6-5-7-20(3)14-16-30-22-10-8-21(9-11-22)25(28)26-15-17-31-24-13-12-23(29-4)18-27-24;1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h6,8-14,18H,5,7,15-17H2,1-4H3,(H,26,28);5,7-11H,4,6,12H2,1-3H3,(H,18,19)/b20-14+;14-11+
InChIKeyFPVIFOMPNQYILG-LRGUWHOJSA-N
XLogP10.14
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.97
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide with MolForge

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-(2-pyridin-2-ylethyl)benzamide
CID 15434237
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
CID 10431179
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
6-[2-[(4-ethoxybenzoyl)amino]ethylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 50843863
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
CID 90738229
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
CID 51350003
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide (CID 70191866) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide is CC(C)=CCC/C(C)=C/COc1ccc(C(=O)O)cc1.COc1ccc(SCCNC(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)nc1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide?
The InChIKey is FPVIFOMPNQYILG-LRGUWHOJSA-N. The full InChI is InChI=1S/C25H32N2O3S.C17H22O3/c1-19(2)6-5-7-20(3)14-16-30-22-10-8-21(9-11-22)25(28)26-15-17-31-24-13-12-23(29-4)18-27-24;1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h6,8-14,18H,5,7,15-17H2,1-4H3,(H,26,28);5,7-11H,4,6,12H2,1-3H3,(H,18,19)/b20-14+;14-11+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide has a molecular weight of 714.97 g/mol, XLogP of 10.14, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 70191866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).