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

C19H17O4- — CID 8858211

IUPAC2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1C
InChIInChI=1S/C19H18O4/c1-13-3-7-16(11-14(13)2)18(20)10-6-15-4-8-17(9-5-15)23-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/p-1/b10-6+
InChIKeyUSFDGVYVQHBYEC-UXBLZVDNSA-M
MW309.34 g/mol
LogP2.33
Rot. Bonds6

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

2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 8858211) has the molecular formula C19H17O4- and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID8858211
Molecular FormulaC19H17O4-
Molecular Weight309.34 g/mol
Exact Mass309.11
IUPAC Name2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1C
InChIInChI=1S/C19H18O4/c1-13-3-7-16(11-14(13)2)18(20)10-6-15-4-8-17(9-5-15)23-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/p-1/b10-6+
InChIKeyUSFDGVYVQHBYEC-UXBLZVDNSA-M
XLogP2.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.33
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

2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
CID 7991083
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (CID 8858211) is 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1C.
What is the InChIKey of 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is USFDGVYVQHBYEC-UXBLZVDNSA-M. The full InChI is InChI=1S/C19H18O4/c1-13-3-7-16(11-14(13)2)18(20)10-6-15-4-8-17(9-5-15)23-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/p-1/b10-6+.
What are the key properties of 2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 309.34 g/mol, XLogP of 2.33, 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-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 8858211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).