2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate

C37H38O9 — CID 118856988

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2CC)c(OCCOC(=O)C(=C)C)c1
InChIInChI=1S/C37H38O9/c1-8-26-21-28(27-9-13-30(14-10-27)46-36(40)25(6)7)11-15-31(26)32-16-12-29(37(41)45-20-19-44-35(39)24(4)5)22-33(32)42-17-18-43-34(38)23(2)3/h9-16,21-22H,2,4,6,8,17-20H2,1,3,5,7H3
InChIKeyOOQVTCUVIBPUJC-UHFFFAOYSA-N
MW626.70 g/mol
LogP6.84
Rot. Bonds15

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate (PubChem CID 118856988) has the molecular formula C37H38O9 and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
PubChem CID118856988
Molecular FormulaC37H38O9
Molecular Weight626.70 g/mol
Exact Mass626.25
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2CC)c(OCCOC(=O)C(=C)C)c1
InChIInChI=1S/C37H38O9/c1-8-26-21-28(27-9-13-30(14-10-27)46-36(40)25(6)7)11-15-31(26)32-16-12-29(37(41)45-20-19-44-35(39)24(4)5)22-33(32)42-17-18-43-34(38)23(2)3/h9-16,21-22H,2,4,6,8,17-20H2,1,3,5,7H3
InChIKeyOOQVTCUVIBPUJC-UHFFFAOYSA-N
XLogP6.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate (CID 118856988) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2CC)c(OCCOC(=O)C(=C)C)c1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The InChIKey is OOQVTCUVIBPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O9/c1-8-26-21-28(27-9-13-30(14-10-27)46-36(40)25(6)7)11-15-31(26)32-16-12-29(37(41)45-20-19-44-35(39)24(4)5)22-33(32)42-17-18-43-34(38)23(2)3/h9-16,21-22H,2,4,6,8,17-20H2,1,3,5,7H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate has a molecular weight of 626.70 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate is sourced from PubChem (CID 118856988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).