3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid

C31H30Cl3NO5 — CID 129017041

About 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid

3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid (PubChem CID 129017041) has the molecular formula C31H30Cl3NO5 and a molecular weight of 602.94 g/mol. Its IUPAC name is 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
• PubChem CID: 129017041
• Molecular Formula: C31H30Cl3NO5
• Molecular Weight: 602.94 g/mol
• Exact Mass: 601.12
• IUPAC Name: 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C2CC(O)(c3ccc(OC/C(=C(/O)C4CC4)C(N)c4c(Cl)cccc4Cl)cc3Cl)C2)c1
• InChI: InChI=1S/C31H30Cl3NO5/c1-16-9-18(11-19(10-16)30(37)38)20-13-31(39,14-20)23-8-7-21(12-26(23)34)40-15-22(29(36)17-5-6-17)28(35)27-24(32)3-2-4-25(27)33/h2-4,7-12,17,20,28,36,39H,5-6,13-15,35H2,1H3,(H,37,38)/b29-22-
• InChIKey: NTNSFBKHHCBJNJ-IADYIPOJSA-N
• XLogP: 7.72
• TPSA: 113.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The IUPAC name of 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid (CID 129017041) is 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The canonical SMILES for 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C2CC(O)(c3ccc(OC/C(=C(/O)C4CC4)C(N)c4c(Cl)cccc4Cl)cc3Cl)C2)c1.

What is the InChIKey of 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The InChIKey is NTNSFBKHHCBJNJ-IADYIPOJSA-N. The full InChI is InChI=1S/C31H30Cl3NO5/c1-16-9-18(11-19(10-16)30(37)38)20-13-31(39,14-20)23-8-7-21(12-26(23)34)40-15-22(29(36)17-5-6-17)28(35)27-24(32)3-2-4-25(27)33/h2-4,7-12,17,20,28,36,39H,5-6,13-15,35H2,1H3,(H,37,38)/b29-22-.

What are the key properties of 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid has a molecular weight of 602.94 g/mol, XLogP of 7.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid is sourced from PubChem (CID 129017041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).