N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide

C25H31NO3 — CID 14506785

IUPACN-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide
SMILESCC(C)=CCC(O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+
InChIKeyFDTDKBQVKSHHIE-CAPFRKAQSA-N
MW393.53 g/mol
LogP4.70
Rot. Bonds10

About N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide

N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide (PubChem CID 14506785) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide
PubChem CID14506785
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC NameN-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide
SMILESCC(C)=CCC(O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+
InChIKeyFDTDKBQVKSHHIE-CAPFRKAQSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide?
The IUPAC name of N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide (CID 14506785) is N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide?
The canonical SMILES for N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide is CC(C)=CCC(O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide?
The InChIKey is FDTDKBQVKSHHIE-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+.
What are the key properties of N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide?
N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide is sourced from PubChem (CID 14506785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).