4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate

C19H17O4- — CID 8828157

IUPAC4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C19H18O4/c1-2-13-23-17-10-8-15(9-11-17)18(20)12-5-14-3-6-16(7-4-14)19(21)22/h3-12H,2,13H2,1H3,(H,21,22)/p-1/b12-5+
InChIKeyLPMOBKUSJOLMJO-LFYBBSHMSA-M
MW309.34 g/mol
LogP2.73
Rot. Bonds7

About 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate

4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate (PubChem CID 8828157) has the molecular formula C19H17O4- and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
PubChem CID8828157
Molecular FormulaC19H17O4-
Molecular Weight309.34 g/mol
Exact Mass309.11
IUPAC Name4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C19H18O4/c1-2-13-23-17-10-8-15(9-11-17)18(20)12-5-14-3-6-16(7-4-14)19(21)22/h3-12H,2,13H2,1H3,(H,21,22)/p-1/b12-5+
InChIKeyLPMOBKUSJOLMJO-LFYBBSHMSA-M
XLogP2.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.73
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-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate?
The IUPAC name of 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate (CID 8828157) is 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate.
What is the SMILES notation for 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate?
The canonical SMILES for 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate is CCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate?
The InChIKey is LPMOBKUSJOLMJO-LFYBBSHMSA-M. The full InChI is InChI=1S/C19H18O4/c1-2-13-23-17-10-8-15(9-11-17)18(20)12-5-14-3-6-16(7-4-14)19(21)22/h3-12H,2,13H2,1H3,(H,21,22)/p-1/b12-5+.
What are the key properties of 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate?
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate has a molecular weight of 309.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate is sourced from PubChem (CID 8828157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).