2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine

C26H28ClNO — CID 2800

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IUPAC2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
InChIKeyGKIRPKYJQBWNGO-UHFFFAOYSA-N
MW405.97 g/mol
LogP6.56
Rot. Bonds9

About 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine

2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine (PubChem CID 2800) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
PubChem CID2800
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
InChIKeyGKIRPKYJQBWNGO-UHFFFAOYSA-N
XLogP6.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tamoxifen
CID 2733526
4-Hydroxytamoxifen
CID 449459
Phenyltoloxamine
CID 7077
Chlorotrianisene
CID 11289
Triparanol
CID 6536
Toremifene
CID 3005573
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)phenol
CID 63062
Enclomiphene
CID 1548953
Zuclomiphene
CID 1548955
Droloxifene
CID 3033767
Endoxifen
CID 10090750
Nafoxidine
CID 4416

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine (CID 2800) is 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine?
The InChIKey is GKIRPKYJQBWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine?
2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine has a molecular weight of 405.97 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 2800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).