(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid

C20H18O4 — CID 52794130

IUPAC(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(/C=C2\CCc3ccccc3C2=O)c1)C(=O)O
InChIInChI=1S/C20H18O4/c1-13(20(22)23)24-17-7-4-5-14(12-17)11-16-10-9-15-6-2-3-8-18(15)19(16)21/h2-8,11-13H,9-10H2,1H3,(H,22,23)/b16-11+/t13-/m0/s1
InChIKeyQJOHMQBZTZQHBR-XDUBLRSXSA-N
MW322.36 g/mol
LogP3.75
Rot. Bonds4

About (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid

(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 52794130) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid
PubChem CID52794130
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(/C=C2\CCc3ccccc3C2=O)c1)C(=O)O
InChIInChI=1S/C20H18O4/c1-13(20(22)23)24-17-7-4-5-14(12-17)11-16-10-9-15-6-2-3-8-18(15)19(16)21/h2-8,11-13H,9-10H2,1H3,(H,22,23)/b16-11+/t13-/m0/s1
InChIKeyQJOHMQBZTZQHBR-XDUBLRSXSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid (CID 52794130) is (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid is C[C@H](Oc1cccc(/C=C2\CCc3ccccc3C2=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is QJOHMQBZTZQHBR-XDUBLRSXSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(20(22)23)24-17-7-4-5-14(12-17)11-16-10-9-15-6-2-3-8-18(15)19(16)21/h2-8,11-13H,9-10H2,1H3,(H,22,23)/b16-11+/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid?
(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 52794130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).