3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

C23H28O6 — CID 175012341

IUPAC3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C13H18O2.C10H10O4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-6,11H,1H3,(H,12,13)
InChIKeyYEALFXLJIUFQFV-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.57
Rot. Bonds7

About 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 175012341) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID175012341
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C13H18O2.C10H10O4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-6,11H,1H3,(H,12,13)
InChIKeyYEALFXLJIUFQFV-UHFFFAOYSA-N
XLogP4.57
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
CID 175760114
CID 175760114
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
CID 162928732
3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 72799571

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 175012341) is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1cc(C=CC(=O)O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is YEALFXLJIUFQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C10H10O4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-6,11H,1H3,(H,12,13).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 400.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 175012341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).