4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite

C37H44ClN2O4P — CID 142297887

IUPAC4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite
SMILESCCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)c1cc(N(CC)CC)ccc1C2c1c(C)cc(C(=O)O)cc1C.COCl
InChIInChI=1S/C36H41N2O3P.CH3ClO/c1-7-37(8-2)27-16-18-30-32(22-27)42(41,29-14-12-11-13-15-29)33-23-28(38(9-3)10-4)17-19-31(33)35(30)34-24(5)20-26(36(39)40)21-25(34)6;1-3-2/h11-23,35H,7-10H2,1-6H3,(H,39,40);1H3
InChIKeyIRQFIAPVBACJFR-UHFFFAOYSA-N
MW647.20 g/mol
LogP7.61
Rot. Bonds9

About 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite

4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite (PubChem CID 142297887) has the molecular formula C37H44ClN2O4P and a molecular weight of 647.20 g/mol. Its IUPAC name is 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite.

Molecular Properties

Compound Name4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite
PubChem CID142297887
Molecular FormulaC37H44ClN2O4P
Molecular Weight647.20 g/mol
Exact Mass646.27
IUPAC Name4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite
SMILESCCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)c1cc(N(CC)CC)ccc1C2c1c(C)cc(C(=O)O)cc1C.COCl
InChIInChI=1S/C36H41N2O3P.CH3ClO/c1-7-37(8-2)27-16-18-30-32(22-27)42(41,29-14-12-11-13-15-29)33-23-28(38(9-3)10-4)17-19-31(33)35(30)34-24(5)20-26(36(39)40)21-25(34)6;1-3-2/h11-23,35H,7-10H2,1-6H3,(H,39,40);1H3
InChIKeyIRQFIAPVBACJFR-UHFFFAOYSA-N
XLogP7.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-(2,6-dimethoxyphenyl)-3-N,3-N,7-N,7-N-tetraethyl-5-oxo-5-phenyl-10H-acridophosphine-3,7-diamine;methyl hypochlorite
CID 142297871
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium
CID 176741384
N-[5-(diethylamino)-2-methylphenyl]acetamide;5-methoxybenzene-1,3-dicarboxylic acid
CID 158377608
benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 175238314
2,3,7,8-tetramethyl-5,10-diphenylphosphanthrene 5,10-dioxide
CID 102415355
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921
[4-(diethylamino)phenyl] benzoate
CID 67071301
3-N,3-N,6-N,6-N-tetraethyl-9-phenyl-9H-fluorene-3,6-diamine;hydrobromide
CID 173333229
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 139607722
methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
CID 108987541

Frequently Asked Questions

What is the IUPAC name of 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite?
The IUPAC name of 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite (CID 142297887) is 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite.
What is the SMILES notation for 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite?
The canonical SMILES for 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite is CCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)c1cc(N(CC)CC)ccc1C2c1c(C)cc(C(=O)O)cc1C.COCl.
What is the InChIKey of 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite?
The InChIKey is IRQFIAPVBACJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N2O3P.CH3ClO/c1-7-37(8-2)27-16-18-30-32(22-27)42(41,29-14-12-11-13-15-29)33-23-28(38(9-3)10-4)17-19-31(33)35(30)34-24(5)20-26(36(39)40)21-25(34)6;1-3-2/h11-23,35H,7-10H2,1-6H3,(H,39,40);1H3.
What are the key properties of 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite?
4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite has a molecular weight of 647.20 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite is sourced from PubChem (CID 142297887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).