(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C29H21Cl2NO3S — CID 19544375

About (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544375) has the molecular formula C29H21Cl2NO3S and a molecular weight of 534.46 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
• PubChem CID: 19544375
• Molecular Formula: C29H21Cl2NO3S
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.06
• IUPAC Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H21Cl2NO3S/c1-34-26-11-7-18(14-20(26)17-35-27-12-9-21(30)16-22(27)31)6-10-25(33)19-8-13-29-24(15-19)32-23-4-2-3-5-28(23)36-29/h2-16,32H,17H2,1H3/b10-6+
• InChIKey: JXDBWVKRJOAKGW-UXBLZVDNSA-N
• XLogP: 8.69
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544375) is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1COc1ccc(Cl)cc1Cl.

What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?

The InChIKey is JXDBWVKRJOAKGW-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H21Cl2NO3S/c1-34-26-11-7-18(14-20(26)17-35-27-12-9-21(30)16-22(27)31)6-10-25(33)19-8-13-29-24(15-19)32-23-4-2-3-5-28(23)36-29/h2-16,32H,17H2,1H3/b10-6+.

What are the key properties of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 534.46 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).