2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one

C34H30ClNO5 — CID 4634841

About 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 4634841) has the molecular formula C34H30ClNO5 and a molecular weight of 568.07 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 4634841
• Molecular Formula: C34H30ClNO5
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.18
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
• SMILES: CCCCOc1ccc(C(=O)C(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C34H30ClNO5/c1-3-4-19-39-26-16-14-24(15-17-26)33(37)27(34-36-29-11-7-8-12-30(29)41-34)20-23-13-18-31(32(21-23)38-2)40-22-25-9-5-6-10-28(25)35/h5-18,20-21H,3-4,19,22H2,1-2H3
• InChIKey: PTXIWSFQUIKHSG-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one (CID 4634841) is 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one is CCCCOc1ccc(C(=O)C(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The InChIKey is PTXIWSFQUIKHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClNO5/c1-3-4-19-39-26-16-14-24(15-17-26)33(37)27(34-36-29-11-7-8-12-30(29)41-34)20-23-13-18-31(32(21-23)38-2)40-22-25-9-5-6-10-28(25)35/h5-18,20-21H,3-4,19,22H2,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 568.07 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 4634841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).