[2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate

C45H37IO7 — CID 10876560

About [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate

[2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate (PubChem CID 10876560) has the molecular formula C45H37IO7 and a molecular weight of 816.69 g/mol. Its IUPAC name is [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate
• PubChem CID: 10876560
• Molecular Formula: C45H37IO7
• Molecular Weight: 816.69 g/mol
• Exact Mass: 816.16
• IUPAC Name: [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate
• SMILES: CC(=O)Oc1c(I)c(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1
• InChI: InChI=1S/C45H37IO7/c1-32(47)53-45-43(41(51-30-35-18-10-4-11-19-35)27-42(44(45)46)52-31-36-20-12-5-13-21-36)39(48)25-23-37-22-24-38(49-28-33-14-6-2-7-15-33)26-40(37)50-29-34-16-8-3-9-17-34/h2-27H,28-31H2,1H3/b25-23+
• InChIKey: KWJGDRINVCFHCK-WJTDDFOZSA-N
• XLogP: 10.43
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.69
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate?

The IUPAC name of [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate (CID 10876560) is [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate.

What is the SMILES notation for [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate?

The canonical SMILES for [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate is CC(=O)Oc1c(I)c(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1.

What is the InChIKey of [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate?

The InChIKey is KWJGDRINVCFHCK-WJTDDFOZSA-N. The full InChI is InChI=1S/C45H37IO7/c1-32(47)53-45-43(41(51-30-35-18-10-4-11-19-35)27-42(44(45)46)52-31-36-20-12-5-13-21-36)39(48)25-23-37-22-24-38(49-28-33-14-6-2-7-15-33)26-40(37)50-29-34-16-8-3-9-17-34/h2-27H,28-31H2,1H3/b25-23+.

What are the key properties of [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate?

[2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate has a molecular weight of 816.69 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate is sourced from PubChem (CID 10876560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).