benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate

C38H30I6O6 — CID 134270988

IUPACbenzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate
SMILESCc1cc(C(CCc2cc(I)c(O)c(I)c2)(CCc2cc(I)c(O)c(C(=O)OCc3ccccc3)c2)c2cc(I)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C38H30I6O6/c1-20-11-24(16-30(42)33(20)45)38(25-17-31(43)36(48)32(44)18-25,10-8-23-14-28(40)35(47)29(41)15-23)9-7-22-12-26(34(46)27(39)13-22)37(49)50-19-21-5-3-2-4-6-21/h2-6,11-18,45-48H,7-10,19H2,1H3
InChIKeyULWSDXLIKQFWHI-UHFFFAOYSA-N
MW1344.08 g/mol
LogP11.35
Rot. Bonds11

About benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate

benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate (PubChem CID 134270988) has the molecular formula C38H30I6O6 and a molecular weight of 1344.08 g/mol. Its IUPAC name is benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate.

Molecular Properties

Compound Namebenzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate
PubChem CID134270988
Molecular FormulaC38H30I6O6
Molecular Weight1344.08 g/mol
Exact Mass1343.63
IUPAC Namebenzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate
SMILESCc1cc(C(CCc2cc(I)c(O)c(I)c2)(CCc2cc(I)c(O)c(C(=O)OCc3ccccc3)c2)c2cc(I)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C38H30I6O6/c1-20-11-24(16-30(42)33(20)45)38(25-17-31(43)36(48)32(44)18-25,10-8-23-14-28(40)35(47)29(41)15-23)9-7-22-12-26(34(46)27(39)13-22)37(49)50-19-21-5-3-2-4-6-21/h2-6,11-18,45-48H,7-10,19H2,1H3
InChIKeyULWSDXLIKQFWHI-UHFFFAOYSA-N
XLogP11.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.08
LogP ≤ 511.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(4-hydroxy-3,5-dimethylphenyl)-3-phenylpentyl]-2,6-dimethylphenol
CID 58676222
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate
CID 135173066
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
benzyl 2-iodo-5-methoxybenzoate
CID 172646545
benzyl 2-cyano-3-methylbenzoate
CID 172648951
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
benzyl 3,5-dimethylbenzoate
CID 54359872
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate?
The IUPAC name of benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate (CID 134270988) is benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate.
What is the SMILES notation for benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate?
The canonical SMILES for benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate is Cc1cc(C(CCc2cc(I)c(O)c(I)c2)(CCc2cc(I)c(O)c(C(=O)OCc3ccccc3)c2)c2cc(I)c(O)c(I)c2)cc(I)c1O.
What is the InChIKey of benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate?
The InChIKey is ULWSDXLIKQFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30I6O6/c1-20-11-24(16-30(42)33(20)45)38(25-17-31(43)36(48)32(44)18-25,10-8-23-14-28(40)35(47)29(41)15-23)9-7-22-12-26(34(46)27(39)13-22)37(49)50-19-21-5-3-2-4-6-21/h2-6,11-18,45-48H,7-10,19H2,1H3.
What are the key properties of benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate?
benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate has a molecular weight of 1344.08 g/mol, XLogP of 11.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate is sourced from PubChem (CID 134270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).