[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate

C14H13O6P — CID 70507728

IUPAC[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate
SMILESCc1ccc(C=CC(=O)c2ccccc2OP(=O)(O)O)o1
InChIInChI=1S/C14H13O6P/c1-10-6-7-11(19-10)8-9-13(15)12-4-2-3-5-14(12)20-21(16,17)18/h2-9H,1H3,(H2,16,17,18)
InChIKeyXQDLHKZOVIGWRO-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.96
Rot. Bonds5

About [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate

[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate (PubChem CID 70507728) has the molecular formula C14H13O6P and a molecular weight of 308.23 g/mol. Its IUPAC name is [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate
PubChem CID70507728
Molecular FormulaC14H13O6P
Molecular Weight308.23 g/mol
Exact Mass308.04
IUPAC Name[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate
SMILESCc1ccc(C=CC(=O)c2ccccc2OP(=O)(O)O)o1
InChIInChI=1S/C14H13O6P/c1-10-6-7-11(19-10)8-9-13(15)12-4-2-3-5-14(12)20-21(16,17)18/h2-9H,1H3,(H2,16,17,18)
InChIKeyXQDLHKZOVIGWRO-UHFFFAOYSA-N
XLogP2.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 909150
2-chloro-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 932790
(2-phenylphenyl) (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 922966
(E)-N-[2-(2-methoxyphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26778092
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
1-(4-bromophenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 3110690
(E)-N-tert-butyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923455
[3-methoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] dihydrogen phosphate
CID 70506788
N-benzyl-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 713006
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 26888241
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
(E)-3-(5-methylfuran-2-yl)-N-naphthalen-2-ylprop-2-enamide
CID 2146457

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate (CID 70507728) is [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate is Cc1ccc(C=CC(=O)c2ccccc2OP(=O)(O)O)o1.
What is the InChIKey of [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate?
The InChIKey is XQDLHKZOVIGWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O6P/c1-10-6-7-11(19-10)8-9-13(15)12-4-2-3-5-14(12)20-21(16,17)18/h2-9H,1H3,(H2,16,17,18).
What are the key properties of [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate?
[2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate has a molecular weight of 308.23 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 70507728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).