1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate

C30H30O6 — CID 89053451

IUPAC1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)Oc1ccc(C#CC#Cc2ccc(OC(CCC)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C30H30O6/c1-5-11-29(35-27(31)7-3)33-25-19-15-23(16-20-25)13-9-10-14-24-17-21-26(22-18-24)34-30(12-6-2)36-28(32)8-4/h7-8,15-22,29-30H,3-6,11-12H2,1-2H3
InChIKeyKGUNXWZABNAGLT-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.56
Rot. Bonds12

About 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate

1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate (PubChem CID 89053451) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate
PubChem CID89053451
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)Oc1ccc(C#CC#Cc2ccc(OC(CCC)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C30H30O6/c1-5-11-29(35-27(31)7-3)33-25-19-15-23(16-20-25)13-9-10-14-24-17-21-26(22-18-24)34-30(12-6-2)36-28(32)8-4/h7-8,15-22,29-30H,3-6,11-12H2,1-2H3
InChIKeyKGUNXWZABNAGLT-UHFFFAOYSA-N
XLogP5.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-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

1-(4-acetylphenoxy)butyl prop-2-enoate
CID 59237709
1-naphthalen-1-yloxybutyl prop-2-enoate
CID 70262024
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
CID 176691620
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 69107224
1-phenoxybutyl propanoate
CID 139884705
[1-(4-benzoylphenoxy)-2-hydroxyethyl] prop-2-enoate
CID 67527646
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724631

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate (CID 89053451) is 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OC(CCC)Oc1ccc(C#CC#Cc2ccc(OC(CCC)OC(=O)C=C)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate?
The InChIKey is KGUNXWZABNAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-5-11-29(35-27(31)7-3)33-25-19-15-23(16-20-25)13-9-10-14-24-17-21-26(22-18-24)34-30(12-6-2)36-28(32)8-4/h7-8,15-22,29-30H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate?
1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 89053451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).