(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C23H26O5 — CID 16737077

About (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 16737077) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• PubChem CID: 16737077
• Molecular Formula: C23H26O5
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.18
• IUPAC Name: (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• SMILES: COCOc1ccc(C(=O)/C=C/c2ccc(OC)c(CC=C(C)C)c2)c(O)c1
• InChI: InChI=1S/C23H26O5/c1-16(2)5-8-18-13-17(7-12-23(18)27-4)6-11-21(24)20-10-9-19(14-22(20)25)28-15-26-3/h5-7,9-14,25H,8,15H2,1-4H3/b11-6+
• InChIKey: WSMDXZYMPYJMLD-IZZDOVSWSA-N
• XLogP: 4.79
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 16737077) is (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COCOc1ccc(C(=O)/C=C/c2ccc(OC)c(CC=C(C)C)c2)c(O)c1.

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

The InChIKey is WSMDXZYMPYJMLD-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H26O5/c1-16(2)5-8-18-13-17(7-12-23(18)27-4)6-11-21(24)20-10-9-19(14-22(20)25)28-15-26-3/h5-7,9-14,25H,8,15H2,1-4H3/b11-6+.

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

(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 16737077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).