5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride

C21H21ClO4 — CID 165411740

IUPAC5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride
SMILESCC/C(=C/c1ccc(OC)cc1O)c1ccc2ccc(OC)cc2[o+]1.[Cl-]
InChIInChI=1S/C21H20O4.ClH/c1-4-14(11-16-6-9-17(23-2)12-19(16)22)20-10-7-15-5-8-18(24-3)13-21(15)25-20;/h5-13H,4H2,1-3H3;1H/b14-11-;
InChIKeyIWEZETQRZUCELO-IRIIKGHASA-N
MW372.85 g/mol
LogP2.39
Rot. Bonds5

About 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride

5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride (PubChem CID 165411740) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride.

Molecular Properties

Compound Name5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride
PubChem CID165411740
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride
SMILESCC/C(=C/c1ccc(OC)cc1O)c1ccc2ccc(OC)cc2[o+]1.[Cl-]
InChIInChI=1S/C21H20O4.ClH/c1-4-14(11-16-6-9-17(23-2)12-19(16)22)20-10-7-15-5-8-18(24-3)13-21(15)25-20;/h5-13H,4H2,1-3H3;1H/b14-11-;
InChIKeyIWEZETQRZUCELO-IRIIKGHASA-N
XLogP2.39
TPSA49.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride?
The IUPAC name of 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride (CID 165411740) is 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride.
What is the SMILES notation for 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride?
The canonical SMILES for 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride is CC/C(=C/c1ccc(OC)cc1O)c1ccc2ccc(OC)cc2[o+]1.[Cl-].
What is the InChIKey of 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride?
The InChIKey is IWEZETQRZUCELO-IRIIKGHASA-N. The full InChI is InChI=1S/C21H20O4.ClH/c1-4-14(11-16-6-9-17(23-2)12-19(16)22)20-10-7-15-5-8-18(24-3)13-21(15)25-20;/h5-13H,4H2,1-3H3;1H/b14-11-;.
What are the key properties of 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride?
5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride has a molecular weight of 372.85 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride is sourced from PubChem (CID 165411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).