2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium

C25H25Cl2N2O3+ — CID 52937297

IUPAC2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2N2O3/c1-29(2,3)12-13-31-25(30)23-22(18-10-9-16(26)14-19(18)27)21-17-7-5-4-6-15(17)8-11-20(21)32-24(23)28/h4-11,14,22H,12-13H2,1-3H3,(H-,28,30)/p+1
InChIKeyRTMAXPIVFDNAPV-UHFFFAOYSA-O
MW472.39 g/mol
LogP5.09
Rot. Bonds5

About 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium

2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium (PubChem CID 52937297) has the molecular formula C25H25Cl2N2O3+ and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium
PubChem CID52937297
Molecular FormulaC25H25Cl2N2O3+
Molecular Weight472.39 g/mol
Exact Mass471.12
IUPAC Name2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2N2O3/c1-29(2,3)12-13-31-25(30)23-22(18-10-9-16(26)14-19(18)27)21-17-7-5-4-6-15(17)8-11-20(21)32-24(23)28/h4-11,14,22H,12-13H2,1-3H3,(H-,28,30)/p+1
InChIKeyRTMAXPIVFDNAPV-UHFFFAOYSA-O
XLogP5.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromen-2-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 70695085
methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
CID 3725314
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
methyl (4R)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1286820
methyl (4R)-2-amino-4-(2,4-dichlorophenyl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7287322
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1110061
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475799
1-(2-chlorophenyl)-2-methylidene-1H-benzo[e][1]benzofuran
CID 132583807
methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1230470

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium (CID 52937297) is 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium?
The InChIKey is RTMAXPIVFDNAPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24Cl2N2O3/c1-29(2,3)12-13-31-25(30)23-22(18-10-9-16(26)14-19(18)27)21-17-7-5-4-6-15(17)8-11-20(21)32-24(23)28/h4-11,14,22H,12-13H2,1-3H3,(H-,28,30)/p+1.
What are the key properties of 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium?
2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium has a molecular weight of 472.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52937297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).