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

C30H31NO7S — CID 4201614

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

4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4201614) has the molecular formula C30H31NO7S and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4201614
• Molecular Formula: C30H31NO7S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C=CCOC(=O)Nc1cccc(C2OC(CSc3ccc(C(=O)O)cc3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H31NO7S/c1-3-15-36-30(35)31-24-6-4-5-23(16-24)29-37-26(18-39-25-13-11-22(12-14-25)28(33)34)19(2)27(38-29)21-9-7-20(17-32)8-10-21/h3-14,16,19,26-27,29,32H,1,15,17-18H2,2H3,(H,31,35)(H,33,34)
• InChIKey: QROHDYVAJJMVFN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	6.20
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 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4201614) is 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C=CCOC(=O)Nc1cccc(C2OC(CSc3ccc(C(=O)O)cc3)C(C)C(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is QROHDYVAJJMVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7S/c1-3-15-36-30(35)31-24-6-4-5-23(16-24)29-37-26(18-39-25-13-11-22(12-14-25)28(33)34)19(2)27(38-29)21-9-7-20(17-32)8-10-21/h3-14,16,19,26-27,29,32H,1,15,17-18H2,2H3,(H,31,35)(H,33,34).

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

4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 549.65 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4201614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).