butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate

C20H22ClNO6 — CID 88787029

IUPACbutyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate
SMILESCCCC/[NH+]=c1\cc(-c2ccccc2OC)oc2ccccc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21NO2.ClHO4/c1-3-4-13-21-17-14-20(16-10-6-7-11-18(16)22-2)23-19-12-8-5-9-15(17)19;2-1(3,4)5/h5-12,14H,3-4,13H2,1-2H3;(H,2,3,4,5)/b21-17+;
InChIKeyAFKVFFSYJBFNQN-DIRYEVLESA-N
MW407.85 g/mol
LogP-1.87
Rot. Bonds5

About butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate

butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate (PubChem CID 88787029) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate.

Molecular Properties

Compound Namebutyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate
PubChem CID88787029
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Namebutyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate
SMILESCCCC/[NH+]=c1\cc(-c2ccccc2OC)oc2ccccc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21NO2.ClHO4/c1-3-4-13-21-17-14-20(16-10-6-7-11-18(16)22-2)23-19-12-8-5-9-15(17)19;2-1(3,4)5/h5-12,14H,3-4,13H2,1-2H3;(H,2,3,4,5)/b21-17+;
InChIKeyAFKVFFSYJBFNQN-DIRYEVLESA-N
XLogP-1.87
TPSA128.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl-(2-phenylchromen-4-ylidene)azanium
CID 91939922
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(2-phenylethyl)azanium perchlorate
CID 20999006
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate
CID 20998908
[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-propylazanium perchlorate
CID 20998974
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
CID 20998909
(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
CID 18593663
benzyl-[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]azanium perchlorate
CID 20999004
[5-(2-methoxyphenyl)-2-methylfuran-3-yl]methanol
CID 68515517
4-[5-(2-methoxyphenyl)furan-2-yl]chromen-2-one
CID 135259598
[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-(2-phenylethyl)azanium perchlorate
CID 20998969
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(2,4-dimethoxyphenyl)azanium perchlorate
CID 20999019
6-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676288

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate?
The IUPAC name of butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate (CID 88787029) is butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate.
What is the SMILES notation for butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate?
The canonical SMILES for butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate is CCCC/[NH+]=c1\cc(-c2ccccc2OC)oc2ccccc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate?
The InChIKey is AFKVFFSYJBFNQN-DIRYEVLESA-N. The full InChI is InChI=1S/C20H21NO2.ClHO4/c1-3-4-13-21-17-14-20(16-10-6-7-11-18(16)22-2)23-19-12-8-5-9-15(17)19;2-1(3,4)5/h5-12,14H,3-4,13H2,1-2H3;(H,2,3,4,5)/b21-17+;.
What are the key properties of butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate?
butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate has a molecular weight of 407.85 g/mol, XLogP of -1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate is sourced from PubChem (CID 88787029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).