3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C33H26N2O3S — CID 3805983

About 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3805983) has the molecular formula C33H26N2O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3805983
• Molecular Formula: C33H26N2O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cccc(-c2csc(C(C#N)=Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)n2)c1
• InChI: InChI=1S/C33H26N2O3S/c1-36-29-14-8-13-27(19-29)30-23-39-33(35-30)28(20-34)17-26-15-16-31(37-21-24-9-4-2-5-10-24)32(18-26)38-22-25-11-6-3-7-12-25/h2-19,23H,21-22H2,1H3
• InChIKey: HHYJBGJZTJBILD-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 64.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3805983) is 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)n2)c1.

What is the InChIKey of 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is HHYJBGJZTJBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O3S/c1-36-29-14-8-13-27(19-29)30-23-39-33(35-30)28(20-34)17-26-15-16-31(37-21-24-9-4-2-5-10-24)32(18-26)38-22-25-11-6-3-7-12-25/h2-19,23H,21-22H2,1H3.

What are the key properties of 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 530.65 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3805983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).