1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one

C29H31Cl2N3O2 — CID 166816459

About 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166816459) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166816459
• Molecular Formula: C29H31Cl2N3O2
• Molecular Weight: 524.49 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNc2cc(Cl)c(-c3ccc(Cl)c(O)c3)cc2Nc2c(C)cccc2C(C)C)C1
• InChI: InChI=1S/C29H31Cl2N3O2/c1-5-28(36)34-15-19(16-34)14-32-25-13-24(31)22(20-9-10-23(30)27(35)11-20)12-26(25)33-29-18(4)7-6-8-21(29)17(2)3/h5-13,17,19,32-33,35H,1,14-16H2,2-4H3
• InChIKey: FNZUKYNSXNNQEQ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 166816459) is 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2cc(Cl)c(-c3ccc(Cl)c(O)c3)cc2Nc2c(C)cccc2C(C)C)C1.

What is the InChIKey of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is FNZUKYNSXNNQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-5-28(36)34-15-19(16-34)14-32-25-13-24(31)22(20-9-10-23(30)27(35)11-20)12-26(25)33-29-18(4)7-6-8-21(29)17(2)3/h5-13,17,19,32-33,35H,1,14-16H2,2-4H3.

What are the key properties of 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 524.49 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166816459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).