[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate

C41H36O9 — CID 154978102

IUPAC[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(c2ccc(COC(=O)C=C)cc2)c2ccc(Oc3ccccc3COC(=O)C=C)c(COC(=O)C=C)c2)cc1
InChIInChI=1S/C41H36O9/c1-5-37(42)46-24-28-13-17-30(18-14-28)41(31-19-15-29(16-20-31)25-47-38(43)6-2)32-21-22-36(34(23-32)27-49-40(45)8-4)50-35-12-10-9-11-33(35)26-48-39(44)7-3/h5-23,41H,1-4,24-27H2
InChIKeySMICLENPYHPCGP-UHFFFAOYSA-N
MW672.73 g/mol
LogP7.58
Rot. Bonds17

About [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate

[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate (PubChem CID 154978102) has the molecular formula C41H36O9 and a molecular weight of 672.73 g/mol. Its IUPAC name is [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate
PubChem CID154978102
Molecular FormulaC41H36O9
Molecular Weight672.73 g/mol
Exact Mass672.24
IUPAC Name[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(c2ccc(COC(=O)C=C)cc2)c2ccc(Oc3ccccc3COC(=O)C=C)c(COC(=O)C=C)c2)cc1
InChIInChI=1S/C41H36O9/c1-5-37(42)46-24-28-13-17-30(18-14-28)41(31-19-15-29(16-20-31)25-47-38(43)6-2)32-21-22-36(34(23-32)27-49-40(45)8-4)50-35-12-10-9-11-33(35)26-48-39(44)7-3/h5-23,41H,1-4,24-27H2
InChIKeySMICLENPYHPCGP-UHFFFAOYSA-N
XLogP7.58
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
CID 174996513
CID 174996513
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(2-fluorophenyl)methyl prop-2-enoate
CID 66714923
CID 159481428
CID 159481428
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate
CID 142657746
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
CID 169031580
CID 169031580
[4-[2,5-di(prop-2-enoyloxy)benzoyl]phenyl]methyl prop-2-enoate
CID 118069099

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate (CID 154978102) is [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(C(c2ccc(COC(=O)C=C)cc2)c2ccc(Oc3ccccc3COC(=O)C=C)c(COC(=O)C=C)c2)cc1.
What is the InChIKey of [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate?
The InChIKey is SMICLENPYHPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O9/c1-5-37(42)46-24-28-13-17-30(18-14-28)41(31-19-15-29(16-20-31)25-47-38(43)6-2)32-21-22-36(34(23-32)27-49-40(45)8-4)50-35-12-10-9-11-33(35)26-48-39(44)7-3/h5-23,41H,1-4,24-27H2.
What are the key properties of [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate?
[4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate has a molecular weight of 672.73 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(prop-2-enoyloxymethyl)phenyl]-[3-(prop-2-enoyloxymethyl)-4-[2-(prop-2-enoyloxymethyl)phenoxy]phenyl]methyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 154978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).