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

C21H15O4- — CID 7991083

IUPAC2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
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)/p-1/b12-7+
InChIKeyLWCCJWPDZSJHGM-KPKJPENVSA-M
MW331.35 g/mol
LogP2.86
Rot. Bonds6

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

2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 7991083) has the molecular formula C21H15O4- and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID7991083
Molecular FormulaC21H15O4-
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
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)/p-1/b12-7+
InChIKeyLWCCJWPDZSJHGM-KPKJPENVSA-M
XLogP2.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
(E)-3-(6-hydroxynaphthalen-2-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 89077412
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 6262781
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate (CID 7991083) is 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate 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]acetate?
The InChIKey is LWCCJWPDZSJHGM-KPKJPENVSA-M. 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)/p-1/b12-7+.
What are the key properties of 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate?
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 331.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7991083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).