benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium

C24H21ClNO2+ — CID 7516039

IUPACbenzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C(c3ccccc3)c3ccccc3)c2cc1Cl
InChIInChI=1S/C24H20ClNO2/c1-16-12-22-20(14-21(16)25)19(13-23(27)28-22)15-26-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24,26H,15H2,1H3/p+1
InChIKeyXHCFGSQHIBWIMV-UHFFFAOYSA-O
MW390.89 g/mol
LogP4.61
Rot. Bonds5

About benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium

benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 7516039) has the molecular formula C24H21ClNO2+ and a molecular weight of 390.89 g/mol. Its IUPAC name is benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Namebenzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID7516039
Molecular FormulaC24H21ClNO2+
Molecular Weight390.89 g/mol
Exact Mass390.13
IUPAC Namebenzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C(c3ccccc3)c3ccccc3)c2cc1Cl
InChIInChI=1S/C24H20ClNO2/c1-16-12-22-20(14-21(16)25)19(13-23(27)28-22)15-26-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24,26H,15H2,1H3/p+1
InChIKeyXHCFGSQHIBWIMV-UHFFFAOYSA-O
XLogP4.61
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110

Frequently Asked Questions

What is the IUPAC name of benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium (CID 7516039) is benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]C(c3ccccc3)c3ccccc3)c2cc1Cl.
What is the InChIKey of benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is XHCFGSQHIBWIMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClNO2/c1-16-12-22-20(14-21(16)25)19(13-23(27)28-22)15-26-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24,26H,15H2,1H3/p+1.
What are the key properties of benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium?
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 390.89 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 7516039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).