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

C18H15O5- — CID 7808888

IUPAC2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H16O5/c1-22-15-9-5-14(6-10-15)17(19)11-4-13-2-7-16(8-3-13)23-12-18(20)21/h2-11H,12H2,1H3,(H,20,21)/p-1/b11-4+
InChIKeyQAPTYDCXRZEIMB-NYYWCZLTSA-M
MW311.31 g/mol
LogP1.72
Rot. Bonds7

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

2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 7808888) has the molecular formula C18H15O5- and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID7808888
Molecular FormulaC18H15O5-
Molecular Weight311.31 g/mol
Exact Mass311.09
IUPAC Name2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H16O5/c1-22-15-9-5-14(6-10-15)17(19)11-4-13-2-7-16(8-3-13)23-12-18(20)21/h2-11H,12H2,1H3,(H,20,21)/p-1/b11-4+
InChIKeyQAPTYDCXRZEIMB-NYYWCZLTSA-M
XLogP1.72
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
CID 7991083
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (CID 7808888) is 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is QAPTYDCXRZEIMB-NYYWCZLTSA-M. The full InChI is InChI=1S/C18H16O5/c1-22-15-9-5-14(6-10-15)17(19)11-4-13-2-7-16(8-3-13)23-12-18(20)21/h2-11H,12H2,1H3,(H,20,21)/p-1/b11-4+.
What are the key properties of 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 311.31 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7808888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).