Enclomiphene

C26H28ClNO — CID 1548953

IUPAC2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3
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/b26-25+
InChIKeyGKIRPKYJQBWNGO-OCEACIFDSA-N
MW406.00 g/mol
LogP7.20
Rot. Bonds9

About Enclomiphene

Enclomiphene (PubChem CID 1548953) has the molecular formula C26H28ClNO and a molecular weight of 406.00 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound NameEnclomiphene
PubChem CID1548953
Molecular FormulaC26H28ClNO
Molecular Weight406.00 g/mol
Exact Mass405.19
IUPAC Name2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3
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/b26-25+
InChIKeyGKIRPKYJQBWNGO-OCEACIFDSA-N
XLogP7.20
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity481

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.00
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Enclomiphene?
The IUPAC name of Enclomiphene (CID 1548953) is 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for Enclomiphene?
The canonical SMILES for Enclomiphene is CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3.
What is the InChIKey of Enclomiphene?
The InChIKey is GKIRPKYJQBWNGO-OCEACIFDSA-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/b26-25+.
What are the key properties of Enclomiphene?
Enclomiphene has a molecular weight of 406.00 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Enclomiphene is sourced from PubChem (CID 1548953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).