4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate

C17H17O8P — CID 67852899

IUPAC4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
SMILESCOP(=O)(O)O.O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H12O4.CH5O4P/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;1-5-6(2,3)4/h1-10H,(H,17,18)(H,19,20);1H3,(H2,2,3,4)
InChIKeyYKNFFOXCBOFMGM-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.98
Rot. Bonds5

About 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate

4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate (PubChem CID 67852899) has the molecular formula C17H17O8P and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
PubChem CID67852899
Molecular FormulaC17H17O8P
Molecular Weight380.29 g/mol
Exact Mass380.07
IUPAC Name4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
SMILESCOP(=O)(O)O.O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H12O4.CH5O4P/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;1-5-6(2,3)4/h1-10H,(H,17,18)(H,19,20);1H3,(H2,2,3,4)
InChIKeyYKNFFOXCBOFMGM-UHFFFAOYSA-N
XLogP2.98
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-formylbenzoic acid;methoxymethane
CID 145138975
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
4-(2-pyridazin-4-ylethenyl)benzoic acid
CID 91941448
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[2-(trifluoromethoxy)ethenyl]benzoic acid
CID 174718122

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate?
The IUPAC name of 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate (CID 67852899) is 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate.
What is the SMILES notation for 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate?
The canonical SMILES for 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate is COP(=O)(O)O.O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate?
The InChIKey is YKNFFOXCBOFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4.CH5O4P/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;1-5-6(2,3)4/h1-10H,(H,17,18)(H,19,20);1H3,(H2,2,3,4).
What are the key properties of 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate?
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate has a molecular weight of 380.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate is sourced from PubChem (CID 67852899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).