(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C27H31ClN2O3 — CID 19567448

About (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19567448) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19567448
• Molecular Formula: C27H31ClN2O3
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.20
• IUPAC Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1COc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C27H31ClN2O3/c1-16(2)22-14-23(28)17(3)12-26(22)33-15-21-13-20(9-11-25(21)32-7)8-10-24(31)27-18(4)29-30(6)19(27)5/h8-14,16H,15H2,1-7H3/b10-8+
• InChIKey: IOOWPRPYZDFLSX-CSKARUKUSA-N
• XLogP: 6.61
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
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-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19567448) is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1COc1cc(C)c(Cl)cc1C(C)C.

What is the InChIKey of (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is IOOWPRPYZDFLSX-CSKARUKUSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-16(2)22-14-23(28)17(3)12-26(22)33-15-21-13-20(9-11-25(21)32-7)8-10-24(31)27-18(4)29-30(6)19(27)5/h8-14,16H,15H2,1-7H3/b10-8+.

What are the key properties of (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 467.01 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).