1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate

C47H56I2O9 — CID 172518278

IUPAC1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate
SMILESCCC1(OC(=O)/C(C)=C(C)/C(=C(/C)C(=O)OC(C)(C)c2ccccc2)C(C)(CC)C(=O)OCOc2cc(I)c(I)cc2C(=O)OC(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C47H56I2O9/c1-11-46(10,43(53)55-29-54-38-28-37(49)36(48)27-35(38)42(52)57-45(8,9)34-23-17-14-18-24-34)39(30(3)31(4)40(50)58-47(12-2)25-19-20-26-47)32(5)41(51)56-44(6,7)33-21-15-13-16-22-33/h13-18,21-24,27-28H,11-12,19-20,25-26,29H2,1-10H3/b31-30+,39-32+
InChIKeyMTGKASFDAFGDRN-DHMWYYPISA-N
MW1018.76 g/mol
LogP11.68
Rot. Bonds16

About 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate

1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate (PubChem CID 172518278) has the molecular formula C47H56I2O9 and a molecular weight of 1018.76 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate
PubChem CID172518278
Molecular FormulaC47H56I2O9
Molecular Weight1018.76 g/mol
Exact Mass1018.20
IUPAC Name1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate
SMILESCCC1(OC(=O)/C(C)=C(C)/C(=C(/C)C(=O)OC(C)(C)c2ccccc2)C(C)(CC)C(=O)OCOc2cc(I)c(I)cc2C(=O)OC(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C47H56I2O9/c1-11-46(10,43(53)55-29-54-38-28-37(49)36(48)27-35(38)42(52)57-45(8,9)34-23-17-14-18-24-34)39(30(3)31(4)40(50)58-47(12-2)25-19-20-26-47)32(5)41(51)56-44(6,7)33-21-15-13-16-22-33/h13-18,21-24,27-28H,11-12,19-20,25-26,29H2,1-10H3/b31-30+,39-32+
InChIKeyMTGKASFDAFGDRN-DHMWYYPISA-N
XLogP11.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.76
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate?
The IUPAC name of 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate (CID 172518278) is 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate is CCC1(OC(=O)/C(C)=C(C)/C(=C(/C)C(=O)OC(C)(C)c2ccccc2)C(C)(CC)C(=O)OCOc2cc(I)c(I)cc2C(=O)OC(C)(C)c2ccccc2)CCCC1.
What is the InChIKey of 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate?
The InChIKey is MTGKASFDAFGDRN-DHMWYYPISA-N. The full InChI is InChI=1S/C47H56I2O9/c1-11-46(10,43(53)55-29-54-38-28-37(49)36(48)27-35(38)42(52)57-45(8,9)34-23-17-14-18-24-34)39(30(3)31(4)40(50)58-47(12-2)25-19-20-26-47)32(5)41(51)56-44(6,7)33-21-15-13-16-22-33/h13-18,21-24,27-28H,11-12,19-20,25-26,29H2,1-10H3/b31-30+,39-32+.
What are the key properties of 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate?
1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate has a molecular weight of 1018.76 g/mol, XLogP of 11.68, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate is sourced from PubChem (CID 172518278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).