1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene

C47H36I2O5 — CID 156544912

IUPAC1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene
SMILESC#CCCOc1ccc(-c2ccc(OCC#C)c(C(c3cc(-c4ccc(OCC=C)cc4)ccc3OCC#C)c3cc(I)cc(I)c3OCC#C)c2)cc1
InChIInChI=1S/C47H36I2O5/c1-6-11-28-51-39-20-14-34(15-21-39)36-17-23-45(53-26-9-4)41(30-36)46(42-31-37(48)32-43(49)47(42)54-27-10-5)40-29-35(16-22-44(40)52-25-8-3)33-12-18-38(19-13-33)50-24-7-2/h1,3-5,7,12-23,29-32,46H,2,11,24-28H2
InChIKeyZKYDPROJKWKEJA-UHFFFAOYSA-N
MW934.61 g/mol
LogP10.41
Rot. Bonds17

About 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene

1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene (PubChem CID 156544912) has the molecular formula C47H36I2O5 and a molecular weight of 934.61 g/mol. Its IUPAC name is 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene
PubChem CID156544912
Molecular FormulaC47H36I2O5
Molecular Weight934.61 g/mol
Exact Mass934.07
IUPAC Name1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene
SMILESC#CCCOc1ccc(-c2ccc(OCC#C)c(C(c3cc(-c4ccc(OCC=C)cc4)ccc3OCC#C)c3cc(I)cc(I)c3OCC#C)c2)cc1
InChIInChI=1S/C47H36I2O5/c1-6-11-28-51-39-20-14-34(15-21-39)36-17-23-45(53-26-9-4)41(30-36)46(42-31-37(48)32-43(49)47(42)54-27-10-5)40-29-35(16-22-44(40)52-25-8-3)33-12-18-38(19-13-33)50-24-7-2/h1,3-5,7,12-23,29-32,46H,2,11,24-28H2
InChIKeyZKYDPROJKWKEJA-UHFFFAOYSA-N
XLogP10.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.61
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene?
The IUPAC name of 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene (CID 156544912) is 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene is C#CCCOc1ccc(-c2ccc(OCC#C)c(C(c3cc(-c4ccc(OCC=C)cc4)ccc3OCC#C)c3cc(I)cc(I)c3OCC#C)c2)cc1.
What is the InChIKey of 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene?
The InChIKey is ZKYDPROJKWKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36I2O5/c1-6-11-28-51-39-20-14-34(15-21-39)36-17-23-45(53-26-9-4)41(30-36)46(42-31-37(48)32-43(49)47(42)54-27-10-5)40-29-35(16-22-44(40)52-25-8-3)33-12-18-38(19-13-33)50-24-7-2/h1,3-5,7,12-23,29-32,46H,2,11,24-28H2.
What are the key properties of 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene?
1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene has a molecular weight of 934.61 g/mol, XLogP of 10.41, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-but-3-ynoxyphenyl)-2-prop-2-ynoxyphenyl]-[5-(4-prop-2-enoxyphenyl)-2-prop-2-ynoxyphenyl]methyl]-3,5-diiodo-2-prop-2-ynoxybenzene is sourced from PubChem (CID 156544912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).