2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C37H37NO7S — CID 3350710

About 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 3350710) has the molecular formula C37H37NO7S and a molecular weight of 639.77 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 3350710
• Molecular Formula: C37H37NO7S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.23
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C37H37NO7S/c1-3-19-43-37(42)38-21-26-7-6-8-30(20-26)27-15-17-29(18-16-27)36-44-32(23-46-33-10-5-4-9-31(33)35(40)41)24(2)34(45-36)28-13-11-25(22-39)12-14-28/h3-18,20,24,32,34,36,39H,1,19,21-23H2,2H3,(H,38,42)(H,40,41)
• InChIKey: PPHFMUXSCAXNBO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 3350710) is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is PPHFMUXSCAXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO7S/c1-3-19-43-37(42)38-21-26-7-6-8-30(20-26)27-15-17-29(18-16-27)36-44-32(23-46-33-10-5-4-9-31(33)35(40)41)24(2)34(45-36)28-13-11-25(22-39)12-14-28/h3-18,20,24,32,34,36,39H,1,19,21-23H2,2H3,(H,38,42)(H,40,41).

What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 639.77 g/mol, XLogP of 7.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 3350710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).