3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid

C10H11O7P — CID 67184403

IUPAC3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OP(=O)(O)O
InChIInChI=1S/C10H11O7P/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H2,13,14,15)
InChIKeyFMAUXXKUYZPQTC-UHFFFAOYSA-N
MW274.17 g/mol
LogP1.26
Rot. Bonds5

About 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid

3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid (PubChem CID 67184403) has the molecular formula C10H11O7P and a molecular weight of 274.17 g/mol. Its IUPAC name is 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
PubChem CID67184403
Molecular FormulaC10H11O7P
Molecular Weight274.17 g/mol
Exact Mass274.02
IUPAC Name3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OP(=O)(O)O
InChIInChI=1S/C10H11O7P/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H2,13,14,15)
InChIKeyFMAUXXKUYZPQTC-UHFFFAOYSA-N
XLogP1.26
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 51.26
H-Bond Donors ≤ 53
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

(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid (CID 67184403) is 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OP(=O)(O)O.
What is the InChIKey of 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid?
The InChIKey is FMAUXXKUYZPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O7P/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid?
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid has a molecular weight of 274.17 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67184403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).