(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one

C24H21NO7 — CID 19566784

About (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 19566784) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 19566784
• Molecular Formula: C24H21NO7
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.13
• IUPAC Name: (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1O
• InChI: InChI=1S/C24H21NO7/c1-30-23-14-18(7-11-21(23)27)20(26)10-5-16-6-12-22(24(13-16)31-2)32-15-17-3-8-19(9-4-17)25(28)29/h3-14,27H,15H2,1-2H3/b10-5+
• InChIKey: LKKRWZBDJWUKGP-BJMVGYQFSA-N
• XLogP: 4.79
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (CID 19566784) is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1O.

What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?

The InChIKey is LKKRWZBDJWUKGP-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H21NO7/c1-30-23-14-18(7-11-21(23)27)20(26)10-5-16-6-12-22(24(13-16)31-2)32-15-17-3-8-19(9-4-17)25(28)29/h3-14,27H,15H2,1-2H3/b10-5+.

What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 435.43 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19566784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).