(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium

C18H23ClNO3+ — CID 7116067

IUPAC(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C18H22ClNO3/c1-3-20(4-2)10-14-16(21)15(19)9-13-11-7-5-6-8-12(11)18(22)23-17(13)14/h9,21H,3-8,10H2,1-2H3/p+1
InChIKeyNQCHMHDBNXMFRY-UHFFFAOYSA-O
MW336.84 g/mol
LogP2.46
Rot. Bonds4

About (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium

(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium (PubChem CID 7116067) has the molecular formula C18H23ClNO3+ and a molecular weight of 336.84 g/mol. Its IUPAC name is (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium.

Molecular Properties

Compound Name(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
PubChem CID7116067
Molecular FormulaC18H23ClNO3+
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C18H22ClNO3/c1-3-20(4-2)10-14-16(21)15(19)9-13-11-7-5-6-8-12(11)18(22)23-17(13)14/h9,21H,3-8,10H2,1-2H3/p+1
InChIKeyNQCHMHDBNXMFRY-UHFFFAOYSA-O
XLogP2.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 125434550
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23746379
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one
CID 87717017
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 6229236
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665979
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7481594
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium?
The IUPAC name of (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium (CID 7116067) is (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium.
What is the SMILES notation for (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium?
The canonical SMILES for (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium is CC[NH+](CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium?
The InChIKey is NQCHMHDBNXMFRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClNO3/c1-3-20(4-2)10-14-16(21)15(19)9-13-11-7-5-6-8-12(11)18(22)23-17(13)14/h9,21H,3-8,10H2,1-2H3/p+1.
What are the key properties of (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium?
(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium has a molecular weight of 336.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium is sourced from PubChem (CID 7116067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).