1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

C30H29IN2O7 — CID 3787123

IUPAC1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(OCC2OC(n3cc(I)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H29IN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-26-25(34)16-27(40-26)33-17-24(31)28(35)32-29(33)36/h3-15,17,25-27,34H,16,18H2,1-2H3,(H,32,35,36)
InChIKeyRLDUYGSOCGOJTP-UHFFFAOYSA-N
MW656.47 g/mol
LogP3.82
Rot. Bonds9

About 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 3787123) has the molecular formula C30H29IN2O7 and a molecular weight of 656.47 g/mol. Its IUPAC name is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID3787123
Molecular FormulaC30H29IN2O7
Molecular Weight656.47 g/mol
Exact Mass656.10
IUPAC Name1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(OCC2OC(n3cc(I)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H29IN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-26-25(34)16-27(40-26)33-17-24(31)28(35)32-29(33)36/h3-15,17,25-27,34H,16,18H2,1-2H3,(H,32,35,36)
InChIKeyRLDUYGSOCGOJTP-UHFFFAOYSA-N
XLogP3.82
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 3787123) is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is COc1ccc(C(OCC2OC(n3cc(I)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is RLDUYGSOCGOJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29IN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-26-25(34)16-27(40-26)33-17-24(31)28(35)32-29(33)36/h3-15,17,25-27,34H,16,18H2,1-2H3,(H,32,35,36).
What are the key properties of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 656.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 3787123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).