1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one

C26H35NO2 — CID 19742059

IUPAC1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one
SMILESC=CCCNCc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-2-3-19-27-21-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(29)10-8-6-4-5-7-9-20-28/h2,11-18,27-28H,1,3-10,19-21H2
InChIKeyVFSWEYRNBPNNRE-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.93
Rot. Bonds15

About 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one

1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one (PubChem CID 19742059) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one
PubChem CID19742059
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one
SMILESC=CCCNCc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-2-3-19-27-21-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(29)10-8-6-4-5-7-9-20-28/h2,11-18,27-28H,1,3-10,19-21H2
InChIKeyVFSWEYRNBPNNRE-UHFFFAOYSA-N
XLogP5.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one?
The IUPAC name of 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one (CID 19742059) is 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one.
What is the SMILES notation for 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one?
The canonical SMILES for 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one is C=CCCNCc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one?
The InChIKey is VFSWEYRNBPNNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-2-3-19-27-21-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(29)10-8-6-4-5-7-9-20-28/h2,11-18,27-28H,1,3-10,19-21H2.
What are the key properties of 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one?
1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one has a molecular weight of 393.57 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(but-3-enylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one is sourced from PubChem (CID 19742059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).