(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium

C22H25ClNO4+ — CID 7692442

IUPAC(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
SMILESCCCc1cc(=O)oc2c(C[NH2+]CCc3ccccc3OC)c(O)c(Cl)cc12
InChIInChI=1S/C22H24ClNO4/c1-3-6-15-11-20(25)28-22-16(15)12-18(23)21(26)17(22)13-24-10-9-14-7-4-5-8-19(14)27-2/h4-5,7-8,11-12,24,26H,3,6,9-10,13H2,1-2H3/p+1
InChIKeyHEWOGVJNMBDJAW-UHFFFAOYSA-O
MW402.90 g/mol
LogP3.42
Rot. Bonds8

About (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium

(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium (PubChem CID 7692442) has the molecular formula C22H25ClNO4+ and a molecular weight of 402.90 g/mol. Its IUPAC name is (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
PubChem CID7692442
Molecular FormulaC22H25ClNO4+
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
SMILESCCCc1cc(=O)oc2c(C[NH2+]CCc3ccccc3OC)c(O)c(Cl)cc12
InChIInChI=1S/C22H24ClNO4/c1-3-6-15-11-20(25)28-22-16(15)12-18(23)21(26)17(22)13-24-10-9-14-7-4-5-8-19(14)27-2/h4-5,7-8,11-12,24,26H,3,6,9-10,13H2,1-2H3/p+1
InChIKeyHEWOGVJNMBDJAW-UHFFFAOYSA-O
XLogP3.42
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
8-methoxy-4-propylchromen-2-one
CID 42602895
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
CID 7499532
4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
CID 71755013
(2-chlorophenyl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 2235903
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 2162907
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium?
The IUPAC name of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium (CID 7692442) is (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium?
The canonical SMILES for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium is CCCc1cc(=O)oc2c(C[NH2+]CCc3ccccc3OC)c(O)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium?
The InChIKey is HEWOGVJNMBDJAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClNO4/c1-3-6-15-11-20(25)28-22-16(15)12-18(23)21(26)17(22)13-24-10-9-14-7-4-5-8-19(14)27-2/h4-5,7-8,11-12,24,26H,3,6,9-10,13H2,1-2H3/p+1.
What are the key properties of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium?
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium has a molecular weight of 402.90 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7692442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).