4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine

C25H31ClN2O2 — CID 18435645

IUPAC4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCOc1c(Cl)cccc1/C=C/c1nc2ccccc2o1
InChIInChI=1S/C25H31ClN2O2/c1-3-16-28(17-4-2)18-7-8-19-29-25-20(10-9-11-21(25)26)14-15-24-27-22-12-5-6-13-23(22)30-24/h5-6,9-15H,3-4,7-8,16-19H2,1-2H3/b15-14+
InChIKeyVCZBVLUARFORGJ-CCEZHUSRSA-N
MW426.99 g/mol
LogP6.93
Rot. Bonds12

About 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine

4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine (PubChem CID 18435645) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine.

Molecular Properties

Compound Name4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine
PubChem CID18435645
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCOc1c(Cl)cccc1/C=C/c1nc2ccccc2o1
InChIInChI=1S/C25H31ClN2O2/c1-3-16-28(17-4-2)18-7-8-19-29-25-20(10-9-11-21(25)26)14-15-24-27-22-12-5-6-13-23(22)30-24/h5-6,9-15H,3-4,7-8,16-19H2,1-2H3/b15-14+
InChIKeyVCZBVLUARFORGJ-CCEZHUSRSA-N
XLogP6.93
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine?
The IUPAC name of 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine (CID 18435645) is 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine.
What is the SMILES notation for 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine?
The canonical SMILES for 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCOc1c(Cl)cccc1/C=C/c1nc2ccccc2o1.
What is the InChIKey of 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine?
The InChIKey is VCZBVLUARFORGJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-3-16-28(17-4-2)18-7-8-19-29-25-20(10-9-11-21(25)26)14-15-24-27-22-12-5-6-13-23(22)30-24/h5-6,9-15H,3-4,7-8,16-19H2,1-2H3/b15-14+.
What are the key properties of 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine?
4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine has a molecular weight of 426.99 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-6-chlorophenoxy]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 18435645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).