2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid

C21H16O4 — CID 6091921

IUPAC2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16O4/c22-20(18-9-8-16-3-1-2-4-17(16)13-18)12-7-15-5-10-19(11-6-15)25-14-21(23)24/h1-13H,14H2,(H,23,24)/b12-7+
InChIKeyLWCCJWPDZSJHGM-KPKJPENVSA-N
MW332.36 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 6091921) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID6091921
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16O4/c22-20(18-9-8-16-3-1-2-4-17(16)13-18)12-7-15-5-10-19(11-6-15)25-14-21(23)24/h1-13H,14H2,(H,23,24)/b12-7+
InChIKeyLWCCJWPDZSJHGM-KPKJPENVSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.20
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 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 6091921) is 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is LWCCJWPDZSJHGM-KPKJPENVSA-N. The full InChI is InChI=1S/C21H16O4/c22-20(18-9-8-16-3-1-2-4-17(16)13-18)12-7-15-5-10-19(11-6-15)25-14-21(23)24/h1-13H,14H2,(H,23,24)/b12-7+.
What are the key properties of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6091921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).