2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

C18H14O6 — CID 70588665

IUPAC2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
SMILESO=C(C=Cc1ccccc1)c1ccc(OC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H14O6/c19-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)24-16(17(20)21)18(22)23/h1-11,16H,(H,20,21)(H,22,23)
InChIKeyDBHYRKCXDYDFTN-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid (PubChem CID 70588665) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
PubChem CID70588665
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
SMILESO=C(C=Cc1ccccc1)c1ccc(OC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H14O6/c19-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)24-16(17(20)21)18(22)23/h1-11,16H,(H,20,21)(H,22,23)
InChIKeyDBHYRKCXDYDFTN-UHFFFAOYSA-N
XLogP2.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid?
The IUPAC name of 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid (CID 70588665) is 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid is O=C(C=Cc1ccccc1)c1ccc(OC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid?
The InChIKey is DBHYRKCXDYDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c19-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)24-16(17(20)21)18(22)23/h1-11,16H,(H,20,21)(H,22,23).
What are the key properties of 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid?
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid has a molecular weight of 326.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid is sourced from PubChem (CID 70588665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).