benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

C27H10Cl4I4O5 — CID 14534555

IUPACbenzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
SMILESO=C(OCc1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C27H10Cl4I4O5/c28-17-15(16(18(29)20(31)19(17)30)27(38)39-8-9-4-2-1-3-5-9)14-10-6-12(32)23(36)21(34)25(10)40-26-11(14)7-13(33)24(37)22(26)35/h1-7,36H,8H2
InChIKeyMNYWUVSICFRRCX-UHFFFAOYSA-N
MW1063.80 g/mol
LogP10.66
Rot. Bonds4

About benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate (PubChem CID 14534555) has the molecular formula C27H10Cl4I4O5 and a molecular weight of 1063.80 g/mol. Its IUPAC name is benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namebenzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
PubChem CID14534555
Molecular FormulaC27H10Cl4I4O5
Molecular Weight1063.80 g/mol
Exact Mass1061.55
IUPAC Namebenzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
SMILESO=C(OCc1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C27H10Cl4I4O5/c28-17-15(16(18(29)20(31)19(17)30)27(38)39-8-9-4-2-1-3-5-9)14-10-6-12(32)23(36)21(34)25(10)40-26-11(14)7-13(33)24(37)22(26)35/h1-7,36H,8H2
InChIKeyMNYWUVSICFRRCX-UHFFFAOYSA-N
XLogP10.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.80
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate (CID 14534555) is benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate is O=C(OCc1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.
What is the InChIKey of benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The InChIKey is MNYWUVSICFRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10Cl4I4O5/c28-17-15(16(18(29)20(31)19(17)30)27(38)39-8-9-4-2-1-3-5-9)14-10-6-12(32)23(36)21(34)25(10)40-26-11(14)7-13(33)24(37)22(26)35/h1-7,36H,8H2.
What are the key properties of benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate has a molecular weight of 1063.80 g/mol, XLogP of 10.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 14534555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).