(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile

C44H64F2N2O4 — CID 59906804

IUPAC(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OCCCCCC)c(C(C#N)Cc2cc(OCCCCCC)c(C)c(F)c2OCCCCCC)c(F)c1OCCCCCC
InChIInChI=1S/C44H64F2N2O4/c1-7-12-16-20-24-49-38-29-35(43(41(45)33(38)6)51-26-22-18-14-9-3)28-36(32-48)40-39(50-25-21-17-13-8-2)30-37(34(11-5)31-47)44(42(40)46)52-27-23-19-15-10-4/h11,29-30,36H,7-10,12-28H2,1-6H3/b34-11+
InChIKeyMFVCJYAQEFERTC-WHQPAHRZSA-N
MW723.00 g/mol
LogP12.89
Rot. Bonds28

About (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile

(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile (PubChem CID 59906804) has the molecular formula C44H64F2N2O4 and a molecular weight of 723.00 g/mol. Its IUPAC name is (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile
PubChem CID59906804
Molecular FormulaC44H64F2N2O4
Molecular Weight723.00 g/mol
Exact Mass722.48
IUPAC Name(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OCCCCCC)c(C(C#N)Cc2cc(OCCCCCC)c(C)c(F)c2OCCCCCC)c(F)c1OCCCCCC
InChIInChI=1S/C44H64F2N2O4/c1-7-12-16-20-24-49-38-29-35(43(41(45)33(38)6)51-26-22-18-14-9-3)28-36(32-48)40-39(50-25-21-17-13-8-2)30-37(34(11-5)31-47)44(42(40)46)52-27-23-19-15-10-4/h11,29-30,36H,7-10,12-28H2,1-6H3/b34-11+
InChIKeyMFVCJYAQEFERTC-WHQPAHRZSA-N
XLogP12.89
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile (CID 59906804) is (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile is C/C=C(\C#N)c1cc(OCCCCCC)c(C(C#N)Cc2cc(OCCCCCC)c(C)c(F)c2OCCCCCC)c(F)c1OCCCCCC.
What is the InChIKey of (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile?
The InChIKey is MFVCJYAQEFERTC-WHQPAHRZSA-N. The full InChI is InChI=1S/C44H64F2N2O4/c1-7-12-16-20-24-49-38-29-35(43(41(45)33(38)6)51-26-22-18-14-9-3)28-36(32-48)40-39(50-25-21-17-13-8-2)30-37(34(11-5)31-47)44(42(40)46)52-27-23-19-15-10-4/h11,29-30,36H,7-10,12-28H2,1-6H3/b34-11+.
What are the key properties of (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile?
(Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile has a molecular weight of 723.00 g/mol, XLogP of 12.89, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[1-cyano-2-(3-fluoro-2,5-dihexoxy-4-methylphenyl)ethyl]-3-fluoro-2,5-dihexoxyphenyl]but-2-enenitrile is sourced from PubChem (CID 59906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).