2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine

C28H31ClFNO2 — CID 162640342

IUPAC2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(/C(=C(\C)c2ccc(OC)c(F)c2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClFNO2/c1-5-31(6-2)17-18-33-25-14-9-22(10-15-25)28(21-7-12-24(29)13-8-21)20(3)23-11-16-27(32-4)26(30)19-23/h7-16,19H,5-6,17-18H2,1-4H3/b28-20+
InChIKeyMBXRPWDIDCTGDR-VFCFBJKWSA-N
MW468.01 g/mol
LogP7.19
Rot. Bonds10

About 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine

2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine (PubChem CID 162640342) has the molecular formula C28H31ClFNO2 and a molecular weight of 468.01 g/mol. Its IUPAC name is 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine
PubChem CID162640342
Molecular FormulaC28H31ClFNO2
Molecular Weight468.01 g/mol
Exact Mass467.20
IUPAC Name2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(/C(=C(\C)c2ccc(OC)c(F)c2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClFNO2/c1-5-31(6-2)17-18-33-25-14-9-22(10-15-25)28(21-7-12-24(29)13-8-21)20(3)23-11-16-27(32-4)26(30)19-23/h7-16,19H,5-6,17-18H2,1-4H3/b28-20+
InChIKeyMBXRPWDIDCTGDR-VFCFBJKWSA-N
XLogP7.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine (CID 162640342) is 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(/C(=C(\C)c2ccc(OC)c(F)c2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine?
The InChIKey is MBXRPWDIDCTGDR-VFCFBJKWSA-N. The full InChI is InChI=1S/C28H31ClFNO2/c1-5-31(6-2)17-18-33-25-14-9-22(10-15-25)28(21-7-12-24(29)13-8-21)20(3)23-11-16-27(32-4)26(30)19-23/h7-16,19H,5-6,17-18H2,1-4H3/b28-20+.
What are the key properties of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine?
2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine has a molecular weight of 468.01 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 162640342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).