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

C18H17N2O6P — CID 68547642

IUPACbis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
SMILESC=CC(=O)Nc1ccccc1OP(=O)(O)Oc1ccccc1NC(=O)C=C
InChIInChI=1S/C18H17N2O6P/c1-3-17(21)19-13-9-5-7-11-15(13)25-27(23,24)26-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIIWHTCAHTNKQRN-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.49
Rot. Bonds8

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

bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate (PubChem CID 68547642) has the molecular formula C18H17N2O6P and a molecular weight of 388.32 g/mol. Its IUPAC name is bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
PubChem CID68547642
Molecular FormulaC18H17N2O6P
Molecular Weight388.32 g/mol
Exact Mass388.08
IUPAC Namebis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
SMILESC=CC(=O)Nc1ccccc1OP(=O)(O)Oc1ccccc1NC(=O)C=C
InChIInChI=1S/C18H17N2O6P/c1-3-17(21)19-13-9-5-7-11-15(13)25-27(23,24)26-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIIWHTCAHTNKQRN-UHFFFAOYSA-N
XLogP3.49
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.49
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'}

Analyze bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate 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

N-[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enamide
CID 150974848
N-(2-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403508
N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
CID 91082426
N-(2-ethynylphenyl)prop-2-enamide
CID 130014031
bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
N-(2-ethenoxyphenyl)acetamide
CID 66367179
bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
CID 68542936

Frequently Asked Questions

What is the IUPAC name of bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate?
The IUPAC name of bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate (CID 68547642) is bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate?
The canonical SMILES for bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate is C=CC(=O)Nc1ccccc1OP(=O)(O)Oc1ccccc1NC(=O)C=C.
What is the InChIKey of bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate?
The InChIKey is IIWHTCAHTNKQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O6P/c1-3-17(21)19-13-9-5-7-11-15(13)25-27(23,24)26-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate?
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate has a molecular weight of 388.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate is sourced from PubChem (CID 68547642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).