2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

C27H30ClNO2 — CID 101270633

IUPAC2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H30ClNO2/c1-5-26(22-7-6-8-23(28)19-22)27(20-9-13-24(30-4)14-10-20)21-11-15-25(16-12-21)31-18-17-29(2)3/h6-16,19H,5,17-18H2,1-4H3/b27-26-
InChIKeySUSFPLBIWHYDMY-RQZHXJHFSA-N
MW436.00 g/mol
LogP6.66
Rot. Bonds9

About 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 101270633) has the molecular formula C27H30ClNO2 and a molecular weight of 436.00 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID101270633
Molecular FormulaC27H30ClNO2
Molecular Weight436.00 g/mol
Exact Mass435.20
IUPAC Name2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C27H30ClNO2/c1-5-26(22-7-6-8-23(28)19-22)27(20-9-13-24(30-4)14-10-20)21-11-15-25(16-12-21)31-18-17-29(2)3/h6-16,19H,5,17-18H2,1-4H3/b27-26-
InChIKeySUSFPLBIWHYDMY-RQZHXJHFSA-N
XLogP6.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
CID 123937819
CID 123937819
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 171715851
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 101270633) is 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(\c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is SUSFPLBIWHYDMY-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H30ClNO2/c1-5-26(22-7-6-8-23(28)19-22)27(20-9-13-24(30-4)14-10-20)21-11-15-25(16-12-21)31-18-17-29(2)3/h6-16,19H,5,17-18H2,1-4H3/b27-26-.
What are the key properties of 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 436.00 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 101270633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).