6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

C27H29NO4 — CID 157298758

IUPAC6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-21(2)27(30)32-18-6-4-3-5-17-31-26-15-12-22(13-16-26)11-14-25(29)19-23-7-9-24(20-28)10-8-23/h7-16H,1,3-6,17-19H2,2H3/b14-11+
InChIKeyUXTNWGXZXWYTDR-SDNWHVSQSA-N
MW431.53 g/mol
LogP5.44
Rot. Bonds13

About 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 157298758) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID157298758
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29NO4/c1-21(2)27(30)32-18-6-4-3-5-17-31-26-15-12-22(13-16-26)11-14-25(29)19-23-7-9-24(20-28)10-8-23/h7-16H,1,3-6,17-19H2,2H3/b14-11+
InChIKeyUXTNWGXZXWYTDR-SDNWHVSQSA-N
XLogP5.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 101177227
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137481787

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 157298758) is 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is UXTNWGXZXWYTDR-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H29NO4/c1-21(2)27(30)32-18-6-4-3-5-17-31-26-15-12-22(13-16-26)11-14-25(29)19-23-7-9-24(20-28)10-8-23/h7-16H,1,3-6,17-19H2,2H3/b14-11+.
What are the key properties of 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 431.53 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 157298758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).