(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one

C31H29ClO3 — CID 19561140

About (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 19561140) has the molecular formula C31H29ClO3 and a molecular weight of 485.02 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 19561140
• Molecular Formula: C31H29ClO3
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.18
• IUPAC Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C31H29ClO3/c1-20(2)27-18-28(32)21(3)15-31(27)35-19-26-16-22(10-14-30(26)34-4)9-13-29(33)25-12-11-23-7-5-6-8-24(23)17-25/h5-18,20H,19H2,1-4H3/b13-9+
• InChIKey: SZJCBLQWFSZMEN-UKTHLTGXSA-N
• XLogP: 8.41
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 19561140) is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)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-naphthalen-2-ylprop-2-en-1-one?

The InChIKey is SZJCBLQWFSZMEN-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H29ClO3/c1-20(2)27-18-28(32)21(3)15-31(27)35-19-26-16-22(10-14-30(26)34-4)9-13-29(33)25-12-11-23-7-5-6-8-24(23)17-25/h5-18,20H,19H2,1-4H3/b13-9+.

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

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 485.02 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19561140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).