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

C45H40N2O7S — CID 4256044

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

4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4256044) has the molecular formula C45H40N2O7S and a molecular weight of 752.89 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4256044
• Molecular Formula: C45H40N2O7S
• Molecular Weight: 752.89 g/mol
• Exact Mass: 752.26
• IUPAC Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(NCc1ccccc1-c1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C45H40N2O7S/c48-28-30-10-12-32(13-11-30)42-26-39(29-55-40-24-18-33(19-25-40)43(49)50)53-44(54-42)34-16-14-31(15-17-34)41-9-5-4-6-35(41)27-46-45(51)47-36-20-22-38(23-21-36)52-37-7-2-1-3-8-37/h1-25,39,42,44,48H,26-29H2,(H,49,50)(H2,46,47,51)
• InChIKey: ASHQQJPAPOOCST-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 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4256044) is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NCc1ccccc1-c1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1.

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

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

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

4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(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 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4256044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).