2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate

C27H29ClNO3- — CID 131723672

IUPAC2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
SMILESCN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C26H28ClNO.CH2O2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;2-1-3/h3-16H,17-20H2,1-2H3;1H,(H,2,3)/p-1/b26-25-;
InChIKeyGFEQGXTXONRTBM-OQKDUQJOSA-M
MW450.99 g/mol
LogP4.58
Rot. Bonds9

About 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate

2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate (PubChem CID 131723672) has the molecular formula C27H29ClNO3- and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate.

Molecular Properties

Compound Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
PubChem CID131723672
Molecular FormulaC27H29ClNO3-
Molecular Weight450.99 g/mol
Exact Mass450.18
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
SMILESCN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C26H28ClNO.CH2O2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;2-1-3/h3-16H,17-20H2,1-2H3;1H,(H,2,3)/p-1/b26-25-;
InChIKeyGFEQGXTXONRTBM-OQKDUQJOSA-M
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-phenylpent-4-en-1-ol
CID 176731772
5-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-fluorophenyl)-4-phenylpent-4-en-1-ol
CID 176731784
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate?
The IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate (CID 131723672) is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate.
What is the SMILES notation for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate?
The canonical SMILES for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate is CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C[O-].
What is the InChIKey of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate?
The InChIKey is GFEQGXTXONRTBM-OQKDUQJOSA-M. The full InChI is InChI=1S/C26H28ClNO.CH2O2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;2-1-3/h3-16H,17-20H2,1-2H3;1H,(H,2,3)/p-1/b26-25-;.
What are the key properties of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate?
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate has a molecular weight of 450.99 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate is sourced from PubChem (CID 131723672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).