[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate

C26H24Cl2N2O6 — CID 20999024

IUPAC[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate
SMILESCOc1ccc2oc(-c3ccccc3Cl)c/c(=[NH+]\c3ccc(N4CCCC4)cc3)c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H23ClN2O2.ClHO4/c1-30-20-12-13-25-22(16-20)24(17-26(31-25)21-6-2-3-7-23(21)27)28-18-8-10-19(11-9-18)29-14-4-5-15-29;2-1(3,4)5/h2-3,6-13,16-17H,4-5,14-15H2,1H3;(H,2,3,4,5)/b28-24+;
InChIKeyUHUZRWKVJZXNPM-YTGAECEWSA-N
MW531.39 g/mol
LogP-0.08
Rot. Bonds4

About [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate

[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate (PubChem CID 20999024) has the molecular formula C26H24Cl2N2O6 and a molecular weight of 531.39 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate
PubChem CID20999024
Molecular FormulaC26H24Cl2N2O6
Molecular Weight531.39 g/mol
Exact Mass530.10
IUPAC Name[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate
SMILESCOc1ccc2oc(-c3ccccc3Cl)c/c(=[NH+]\c3ccc(N4CCCC4)cc3)c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H23ClN2O2.ClHO4/c1-30-20-12-13-25-22(16-20)24(17-26(31-25)21-6-2-3-7-23(21)27)28-18-8-10-19(11-9-18)29-14-4-5-15-29;2-1(3,4)5/h2-3,6-13,16-17H,4-5,14-15H2,1H3;(H,2,3,4,5)/b28-24+;
InChIKeyUHUZRWKVJZXNPM-YTGAECEWSA-N
XLogP-0.08
TPSA131.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-methoxyphenyl)azanium perchlorate
CID 20999017
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-ethoxyphenyl)azanium perchlorate
CID 20999018
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(2,4-dimethoxyphenyl)azanium perchlorate
CID 20999019
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-naphthalen-1-ylazanium perchlorate
CID 20999011
benzyl-[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]azanium perchlorate
CID 20999004
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(2-phenylethyl)azanium perchlorate
CID 20999006
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
1-[4-(2-chlorophenyl)phenyl]piperidine
CID 175206648
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
1-(4-methoxyphenyl)piperidine
CID 10130315
2-(2-chlorophenyl)benzo[e][1]benzofuran
CID 838342
[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-(2-phenylethyl)azanium perchlorate
CID 20998969

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate?
The IUPAC name of [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate (CID 20999024) is [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate.
What is the SMILES notation for [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate?
The canonical SMILES for [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate is COc1ccc2oc(-c3ccccc3Cl)c/c(=[NH+]\c3ccc(N4CCCC4)cc3)c2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate?
The InChIKey is UHUZRWKVJZXNPM-YTGAECEWSA-N. The full InChI is InChI=1S/C26H23ClN2O2.ClHO4/c1-30-20-12-13-25-22(16-20)24(17-26(31-25)21-6-2-3-7-23(21)27)28-18-8-10-19(11-9-18)29-14-4-5-15-29;2-1(3,4)5/h2-3,6-13,16-17H,4-5,14-15H2,1H3;(H,2,3,4,5)/b28-24+;.
What are the key properties of [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate?
[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate has a molecular weight of 531.39 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]-(4-pyrrolidin-1-ylphenyl)azanium perchlorate is sourced from PubChem (CID 20999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).