(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid

C49H42F6O14 — CID 87478123

IUPAC(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid
SMILESC=CC(=O)OC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)(C/C(=C\c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(=O)O)OC(=O)C=C
InChIInChI=1S/C49H42F6O14/c1-3-41(56)68-47(69-42(57)4-2,30-36(44(59)60)29-33-9-18-40(19-10-33)67-46(62)35-14-22-38(23-15-35)64-28-6-26-49(53,54)55)31-65-43(58)24-11-32-7-16-39(17-8-32)66-45(61)34-12-20-37(21-13-34)63-27-5-25-48(50,51)52/h3-4,7-24,29H,1-2,5-6,25-28,30-31H2,(H,59,60)/b24-11+,36-29+
InChIKeyRFZDLEJOCBXDRP-YFPRHQRRSA-N
MW968.85 g/mol
LogP9.84
Rot. Bonds24

About (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid

(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid (PubChem CID 87478123) has the molecular formula C49H42F6O14 and a molecular weight of 968.85 g/mol. Its IUPAC name is (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid.

Molecular Properties

Compound Name(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid
PubChem CID87478123
Molecular FormulaC49H42F6O14
Molecular Weight968.85 g/mol
Exact Mass968.25
IUPAC Name(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid
SMILESC=CC(=O)OC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)(C/C(=C\c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(=O)O)OC(=O)C=C
InChIInChI=1S/C49H42F6O14/c1-3-41(56)68-47(69-42(57)4-2,30-36(44(59)60)29-33-9-18-40(19-10-33)67-46(62)35-14-22-38(23-15-35)64-28-6-26-49(53,54)55)31-65-43(58)24-11-32-7-16-39(17-8-32)66-45(61)34-12-20-37(21-13-34)63-27-5-25-48(50,51)52/h3-4,7-24,29H,1-2,5-6,25-28,30-31H2,(H,59,60)/b24-11+,36-29+
InChIKeyRFZDLEJOCBXDRP-YFPRHQRRSA-N
XLogP9.84
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.85
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid?
The IUPAC name of (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid (CID 87478123) is (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid.
What is the SMILES notation for (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid?
The canonical SMILES for (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid is C=CC(=O)OC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)(C/C(=C\c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(=O)O)OC(=O)C=C.
What is the InChIKey of (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid?
The InChIKey is RFZDLEJOCBXDRP-YFPRHQRRSA-N. The full InChI is InChI=1S/C49H42F6O14/c1-3-41(56)68-47(69-42(57)4-2,30-36(44(59)60)29-33-9-18-40(19-10-33)67-46(62)35-14-22-38(23-15-35)64-28-6-26-49(53,54)55)31-65-43(58)24-11-32-7-16-39(17-8-32)66-45(61)34-12-20-37(21-13-34)63-27-5-25-48(50,51)52/h3-4,7-24,29H,1-2,5-6,25-28,30-31H2,(H,59,60)/b24-11+,36-29+.
What are the key properties of (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid?
(2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid has a molecular weight of 968.85 g/mol, XLogP of 9.84, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-di(prop-2-enoyloxy)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]-5-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentanoic acid is sourced from PubChem (CID 87478123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).