butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate

C20H32NO5P — CID 90936714

IUPACbutan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)P(O)O
InChIInChI=1S/C16H21NO3.C4H11O2P/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-4(2)7(5)6/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-6H,3H2,1-2H3
InChIKeyIAINLEZXTUQHSS-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.62
Rot. Bonds7

About butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate

butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate (PubChem CID 90936714) has the molecular formula C20H32NO5P and a molecular weight of 397.45 g/mol. Its IUPAC name is butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate
PubChem CID90936714
Molecular FormulaC20H32NO5P
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Namebutan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)P(O)O
InChIInChI=1S/C16H21NO3.C4H11O2P/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-4(2)7(5)6/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-6H,3H2,1-2H3
InChIKeyIAINLEZXTUQHSS-UHFFFAOYSA-N
XLogP4.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate?
The IUPAC name of butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate (CID 90936714) is butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)P(O)O.
What is the InChIKey of butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate?
The InChIKey is IAINLEZXTUQHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.C4H11O2P/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-4(2)7(5)6/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-6H,3H2,1-2H3.
What are the key properties of butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate?
butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate has a molecular weight of 397.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).