3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride

C24H25Cl2NO — CID 70252245

IUPAC3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride
SMILESC/C(CN(C)C)=C(/c1ccc(-c2ccc(Cl)cc2)cc1)c1cccc(O)c1.Cl
InChIInChI=1S/C24H24ClNO.ClH/c1-17(16-26(2)3)24(21-5-4-6-23(27)15-21)20-9-7-18(8-10-20)19-11-13-22(25)14-12-19;/h4-15,27H,16H2,1-3H3;1H/b24-17+;
InChIKeyLDRDIDJSIGTXOS-HRKWZSCTSA-N
MW414.38 g/mol
LogP6.52
Rot. Bonds5

About 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride

3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride (PubChem CID 70252245) has the molecular formula C24H25Cl2NO and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride
PubChem CID70252245
Molecular FormulaC24H25Cl2NO
Molecular Weight414.38 g/mol
Exact Mass413.13
IUPAC Name3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride
SMILESC/C(CN(C)C)=C(/c1ccc(-c2ccc(Cl)cc2)cc1)c1cccc(O)c1.Cl
InChIInChI=1S/C24H24ClNO.ClH/c1-17(16-26(2)3)24(21-5-4-6-23(27)15-21)20-9-7-18(8-10-20)19-11-13-22(25)14-12-19;/h4-15,27H,16H2,1-3H3;1H/b24-17+;
InChIKeyLDRDIDJSIGTXOS-HRKWZSCTSA-N
XLogP6.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride?
The IUPAC name of 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride (CID 70252245) is 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride?
The canonical SMILES for 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride is C/C(CN(C)C)=C(/c1ccc(-c2ccc(Cl)cc2)cc1)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride?
The InChIKey is LDRDIDJSIGTXOS-HRKWZSCTSA-N. The full InChI is InChI=1S/C24H24ClNO.ClH/c1-17(16-26(2)3)24(21-5-4-6-23(27)15-21)20-9-7-18(8-10-20)19-11-13-22(25)14-12-19;/h4-15,27H,16H2,1-3H3;1H/b24-17+;.
What are the key properties of 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride?
3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride has a molecular weight of 414.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)-2-methylprop-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 70252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).