2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol

C25H25Cl2NO3 — CID 162345369

IUPAC2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC)c(O)c1)c1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C25H25Cl2NO3/c1-3-18(19-10-11-20(29)25(27)24(19)26)23(16-7-5-4-6-8-16)17-9-12-22(21(30)15-17)31-14-13-28-2/h4-12,15,28-30H,3,13-14H2,1-2H3/b23-18-
InChIKeyOMDHYERYYSEXLI-NKFKGCMQSA-N
MW458.39 g/mol
LogP6.37
Rot. Bonds8

About 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol

2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol (PubChem CID 162345369) has the molecular formula C25H25Cl2NO3 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol.

Molecular Properties

Compound Name2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol
PubChem CID162345369
Molecular FormulaC25H25Cl2NO3
Molecular Weight458.39 g/mol
Exact Mass457.12
IUPAC Name2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC)c(O)c1)c1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C25H25Cl2NO3/c1-3-18(19-10-11-20(29)25(27)24(19)26)23(16-7-5-4-6-8-16)17-9-12-22(21(30)15-17)31-14-13-28-2/h4-12,15,28-30H,3,13-14H2,1-2H3/b23-18-
InChIKeyOMDHYERYYSEXLI-NKFKGCMQSA-N
XLogP6.37
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol?
The IUPAC name of 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol (CID 162345369) is 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol.
What is the SMILES notation for 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol?
The canonical SMILES for 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol is CC/C(=C(\c1ccccc1)c1ccc(OCCNC)c(O)c1)c1ccc(O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol?
The InChIKey is OMDHYERYYSEXLI-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H25Cl2NO3/c1-3-18(19-10-11-20(29)25(27)24(19)26)23(16-7-5-4-6-8-16)17-9-12-22(21(30)15-17)31-14-13-28-2/h4-12,15,28-30H,3,13-14H2,1-2H3/b23-18-.
What are the key properties of 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol?
2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol has a molecular weight of 458.39 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[(Z)-1-[3-hydroxy-4-[2-(methylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol is sourced from PubChem (CID 162345369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).