tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate

C30H27Cl3N3O7P — CID 68545570

IUPACtris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate
SMILESC=C(C)C(=O)Nc1cc(OP(=O)(Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)ccc1Cl
InChIInChI=1S/C30H27Cl3N3O7P/c1-16(2)28(37)34-25-13-19(7-10-22(25)31)41-44(40,42-20-8-11-23(32)26(14-20)35-29(38)17(3)4)43-21-9-12-24(33)27(15-21)36-30(39)18(5)6/h7-15H,1,3,5H2,2,4,6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyKMMYSRGHXAGXFC-UHFFFAOYSA-N
MW678.89 g/mol
LogP8.84
Rot. Bonds12

About tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate

tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate (PubChem CID 68545570) has the molecular formula C30H27Cl3N3O7P and a molecular weight of 678.89 g/mol. Its IUPAC name is tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate.

Molecular Properties

Compound Nametris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate
PubChem CID68545570
Molecular FormulaC30H27Cl3N3O7P
Molecular Weight678.89 g/mol
Exact Mass677.07
IUPAC Nametris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate
SMILESC=C(C)C(=O)Nc1cc(OP(=O)(Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)ccc1Cl
InChIInChI=1S/C30H27Cl3N3O7P/c1-16(2)28(37)34-25-13-19(7-10-22(25)31)41-44(40,42-20-8-11-23(32)26(14-20)35-29(38)17(3)4)43-21-9-12-24(33)27(15-21)36-30(39)18(5)6/h7-15H,1,3,5H2,2,4,6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyKMMYSRGHXAGXFC-UHFFFAOYSA-N
XLogP8.84
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
CID 91256523
N-(2-hydroxy-5-methoxyphenyl)-2-methylprop-2-enamide
CID 139950006
tris(3,4-dichlorophenyl) phosphate
CID 101310939
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
N-(2,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 101065891
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
N-[4-chloro-2-(4-methoxybenzoyl)phenyl]-2-methylprop-2-enamide
CID 130352475
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-methylprop-2-enamide
CID 4110221
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
4-amino-3,5-dichloro-N-(2-chloro-5-methoxyphenyl)benzamide
CID 82810855
(4-chlorophenyl) N-(2-methylprop-2-enoyl)carbamate
CID 59518611

Frequently Asked Questions

What is the IUPAC name of tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate?
The IUPAC name of tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate (CID 68545570) is tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate.
What is the SMILES notation for tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate?
The canonical SMILES for tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate is C=C(C)C(=O)Nc1cc(OP(=O)(Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)Oc2ccc(Cl)c(NC(=O)C(=C)C)c2)ccc1Cl.
What is the InChIKey of tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate?
The InChIKey is KMMYSRGHXAGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N3O7P/c1-16(2)28(37)34-25-13-19(7-10-22(25)31)41-44(40,42-20-8-11-23(32)26(14-20)35-29(38)17(3)4)43-21-9-12-24(33)27(15-21)36-30(39)18(5)6/h7-15H,1,3,5H2,2,4,6H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate?
tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate has a molecular weight of 678.89 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-chloro-3-(2-methylprop-2-enoylamino)phenyl] phosphate is sourced from PubChem (CID 68545570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).