2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate

C39H32O6 — CID 118230473

IUPAC2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2(c3ccc(OCCOC(=O)C=C)cc3)c3ccccc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C39H32O6/c1-3-36(40)44-25-23-42-30-19-15-28(16-20-30)39(29-17-21-31(22-18-29)43-24-26-45-37(41)4-2)34-13-6-5-11-32(34)33-12-7-9-27-10-8-14-35(39)38(27)33/h3-22H,1-2,23-26H2
InChIKeyFAODJADHVJZOFQ-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.42
Rot. Bonds12

About 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate

2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 118230473) has the molecular formula C39H32O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
PubChem CID118230473
Molecular FormulaC39H32O6
Molecular Weight596.68 g/mol
Exact Mass596.22
IUPAC Name2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2(c3ccc(OCCOC(=O)C=C)cc3)c3ccccc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C39H32O6/c1-3-36(40)44-25-23-42-30-19-15-28(16-20-30)39(29-17-21-31(22-18-29)43-24-26-45-37(41)4-2)34-13-6-5-11-32(34)33-12-7-9-27-10-8-14-35(39)38(27)33/h3-22H,1-2,23-26H2
InChIKeyFAODJADHVJZOFQ-UHFFFAOYSA-N
XLogP7.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl 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

2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
2-[4-[11-[4-(2-prop-2-enoyloxyethoxy)phenyl]indeno[1,2-b]quinolin-11-yl]phenoxy]ethyl prop-2-enoate
CID 165377878
2-[4-[9-[4-(2-prop-2-enoyloxyethyl)phenyl]fluoren-9-yl]phenyl]ethyl prop-2-enoate
CID 134346927
2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-2H-acenaphthylen-1-yl]phenoxy]ethyl prop-2-enoate
CID 144703981
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658590
2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
CID 118230441
2-[4-[9-[3,4-bis(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate;[3-[2-[4-[9-[4-[2-[2,3-di(prop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate;[2-hydroxy-3-[2-[4-[9-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 162097512
prop-2-enyl 3-[4-[9-[4-(3-oxo-3-prop-2-enoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propanoate
CID 100914057
2-[4-[9-[3,5-diphenyl-4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2,6-diphenylphenoxy]ethyl prop-2-enoate
CID 163736073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate (CID 118230473) is 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C2(c3ccc(OCCOC(=O)C=C)cc3)c3ccccc3-c3cccc4cccc2c34)cc1.
What is the InChIKey of 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is FAODJADHVJZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O6/c1-3-36(40)44-25-23-42-30-19-15-28(16-20-30)39(29-17-21-31(22-18-29)43-24-26-45-37(41)4-2)34-13-6-5-11-32(34)33-12-7-9-27-10-8-14-35(39)38(27)33/h3-22H,1-2,23-26H2.
What are the key properties of 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate?
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 596.68 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 118230473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).