[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol

C23H27ClF3NO3 — CID 71084377

IUPAC[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol
SMILESCCC(/C=C(\CCNc1ccc(Cl)cc1C(O)c1ccccc1C(F)(F)F)OC)OC
InChIInChI=1S/C23H27ClF3NO3/c1-4-16(30-2)14-17(31-3)11-12-28-21-10-9-15(24)13-19(21)22(29)18-7-5-6-8-20(18)23(25,26)27/h5-10,13-14,16,22,28-29H,4,11-12H2,1-3H3/b17-14+
InChIKeyNLHDISHBVDNLPE-SAPNQHFASA-N
MW457.92 g/mol
LogP6.20
Rot. Bonds10

About [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol

[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol (PubChem CID 71084377) has the molecular formula C23H27ClF3NO3 and a molecular weight of 457.92 g/mol. Its IUPAC name is [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol
PubChem CID71084377
Molecular FormulaC23H27ClF3NO3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol
SMILESCCC(/C=C(\CCNc1ccc(Cl)cc1C(O)c1ccccc1C(F)(F)F)OC)OC
InChIInChI=1S/C23H27ClF3NO3/c1-4-16(30-2)14-17(31-3)11-12-28-21-10-9-15(24)13-19(21)22(29)18-7-5-6-8-20(18)23(25,26)27/h5-10,13-14,16,22,28-29H,4,11-12H2,1-3H3/b17-14+
InChIKeyNLHDISHBVDNLPE-SAPNQHFASA-N
XLogP6.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol (CID 71084377) is [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol is CCC(/C=C(\CCNc1ccc(Cl)cc1C(O)c1ccccc1C(F)(F)F)OC)OC.
What is the InChIKey of [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol?
The InChIKey is NLHDISHBVDNLPE-SAPNQHFASA-N. The full InChI is InChI=1S/C23H27ClF3NO3/c1-4-16(30-2)14-17(31-3)11-12-28-21-10-9-15(24)13-19(21)22(29)18-7-5-6-8-20(18)23(25,26)27/h5-10,13-14,16,22,28-29H,4,11-12H2,1-3H3/b17-14+.
What are the key properties of [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol?
[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol has a molecular weight of 457.92 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 71084377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).