bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate

C34H33N2O6P — CID 68542936

IUPACbis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
SMILESC=CC(=O)Nc1ccc(C(C)c2ccc(OP(=O)(O)Oc3ccc(C(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33N2O6P/c1-5-33(37)35-29-15-7-25(8-16-29)23(3)27-11-19-31(20-12-27)41-43(39,40)42-32-21-13-28(14-22-32)24(4)26-9-17-30(18-10-26)36-34(38)6-2/h5-24H,1-2H2,3-4H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyDQMDSRAOHXQLGQ-UHFFFAOYSA-N
MW596.62 g/mol
LogP7.80
Rot. Bonds12

About bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate

bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate (PubChem CID 68542936) has the molecular formula C34H33N2O6P and a molecular weight of 596.62 g/mol. Its IUPAC name is bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
PubChem CID68542936
Molecular FormulaC34H33N2O6P
Molecular Weight596.62 g/mol
Exact Mass596.21
IUPAC Namebis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
SMILESC=CC(=O)Nc1ccc(C(C)c2ccc(OP(=O)(O)Oc3ccc(C(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33N2O6P/c1-5-33(37)35-29-15-7-25(8-16-29)23(3)27-11-19-31(20-12-27)41-43(39,40)42-32-21-13-28(14-22-32)24(4)26-9-17-30(18-10-26)36-34(38)6-2/h5-24H,1-2H2,3-4H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyDQMDSRAOHXQLGQ-UHFFFAOYSA-N
XLogP7.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 43616366
tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
CID 91256523
tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
CID 91029809
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide
CID 138531780
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
CID 102031609
N-[4-(4-ethoxyanilino)phenyl]prop-2-enamide
CID 19795365
N-[1-(4-fluorophenyl)ethyl]-4-(prop-2-enoylamino)benzamide
CID 175156198
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
CID 68547642
N-[(1R)-1-cyclopropylethyl]-4-(prop-2-enoylamino)benzamide
CID 166405776

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate?
The IUPAC name of bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate (CID 68542936) is bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate?
The canonical SMILES for bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate is C=CC(=O)Nc1ccc(C(C)c2ccc(OP(=O)(O)Oc3ccc(C(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate?
The InChIKey is DQMDSRAOHXQLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O6P/c1-5-33(37)35-29-15-7-25(8-16-29)23(3)27-11-19-31(20-12-27)41-43(39,40)42-32-21-13-28(14-22-32)24(4)26-9-17-30(18-10-26)36-34(38)6-2/h5-24H,1-2H2,3-4H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate?
bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate has a molecular weight of 596.62 g/mol, XLogP of 7.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 68542936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).