2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate

C22H17ClO6 — CID 134912115

IUPAC2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate
SMILESCc1cc2cc3ccccc3cc2[o+]c1/C=C/c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H16O2.ClHO4/c1-15-12-19-13-17-7-2-3-8-18(17)14-22(19)24-21(15)11-10-16-6-4-5-9-20(16)23;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5)/b11-10+;
InChIKeyJYBCFIWAFXJMQW-ASTDGNLGSA-N
MW412.83 g/mol
LogP1.30
Rot. Bonds2

About 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate

2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate (PubChem CID 134912115) has the molecular formula C22H17ClO6 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate.

Molecular Properties

Compound Name2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate
PubChem CID134912115
Molecular FormulaC22H17ClO6
Molecular Weight412.83 g/mol
Exact Mass412.07
IUPAC Name2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate
SMILESCc1cc2cc3ccccc3cc2[o+]c1/C=C/c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H16O2.ClHO4/c1-15-12-19-13-17-7-2-3-8-18(17)14-22(19)24-21(15)11-10-16-6-4-5-9-20(16)23;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5)/b11-10+;
InChIKeyJYBCFIWAFXJMQW-ASTDGNLGSA-N
XLogP1.30
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]phenol
CID 140572424
xanthylium perchlorate
CID 12535320
2-[(E)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethenyl]phenol
CID 136817331
4-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]phenol
CID 68737342
2-[[6-[(2-hydroxyphenyl)methylideneamino]-2,7-dimethylacridin-3-yl]iminomethyl]phenol
CID 136862105
2-[2-(4,6-diphenylpyrylium-2-yl)ethenyl]phenol
CID 4109867
2-[2-(2-methylphenyl)ethenyl]quinolin-8-ol
CID 2922355
2-[2-[4-(4,6-diphenylpyrylium-2-yl)phenyl]ethenyl]phenol
CID 3488310
2-[2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenol
CID 840164
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenol
CID 56681826
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenol
CID 23028027

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate?
The IUPAC name of 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate (CID 134912115) is 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate.
What is the SMILES notation for 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate?
The canonical SMILES for 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate is Cc1cc2cc3ccccc3cc2[o+]c1/C=C/c1ccccc1O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate?
The InChIKey is JYBCFIWAFXJMQW-ASTDGNLGSA-N. The full InChI is InChI=1S/C22H16O2.ClHO4/c1-15-12-19-13-17-7-2-3-8-18(17)14-22(19)24-21(15)11-10-16-6-4-5-9-20(16)23;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5)/b11-10+;.
What are the key properties of 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate?
2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate has a molecular weight of 412.83 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methylbenzo[g]chromen-1-ium-2-yl)ethenyl]phenol perchlorate is sourced from PubChem (CID 134912115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).