2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C45H40N2O7S — CID 4622380

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

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4622380) has the molecular formula C45H40N2O7S and a molecular weight of 752.89 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4622380
• Molecular Formula: C45H40N2O7S
• Molecular Weight: 752.89 g/mol
• Exact Mass: 752.26
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C45H40N2O7S/c48-28-30-16-18-32(19-17-30)41-26-39(29-55-42-15-5-4-14-40(42)43(49)50)53-44(54-41)35-11-7-10-34(25-35)33-9-6-8-31(24-33)27-46-45(51)47-36-20-22-38(23-21-36)52-37-12-2-1-3-13-37/h1-25,39,41,44,48H,26-29H2,(H,49,50)(H2,46,47,51)
• InChIKey: UIOHHSMNJIBDHG-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.89
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4622380) is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is UIOHHSMNJIBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O7S/c48-28-30-16-18-32(19-17-30)41-26-39(29-55-42-15-5-4-14-40(42)43(49)50)53-44(54-41)35-11-7-10-34(25-35)33-9-6-8-31(24-33)27-46-45(51)47-36-20-22-38(23-21-36)52-37-12-2-1-3-13-37/h1-25,39,41,44,48H,26-29H2,(H,49,50)(H2,46,47,51).

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

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 752.89 g/mol, XLogP of 10.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4622380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).