(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate

C18H13Cl2O4- — CID 8024119

IUPAC(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
SMILESC[C@H](Oc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-]
InChIInChI=1S/C18H14Cl2O4/c1-11(18(22)23)24-15-7-3-13(4-8-15)17(21)9-5-12-2-6-14(19)10-16(12)20/h2-11H,1H3,(H,22,23)/p-1/b9-5+/t11-/m0/s1
InChIKeyDPWJOTSLCGSWAB-NKLKJHRZSA-M
MW364.20 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate

(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate (PubChem CID 8024119) has the molecular formula C18H13Cl2O4- and a molecular weight of 364.20 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
PubChem CID8024119
Molecular FormulaC18H13Cl2O4-
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
SMILESC[C@H](Oc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-]
InChIInChI=1S/C18H14Cl2O4/c1-11(18(22)23)24-15-7-3-13(4-8-15)17(21)9-5-12-2-6-14(19)10-16(12)20/h2-11H,1H3,(H,22,23)/p-1/b9-5+/t11-/m0/s1
InChIKeyDPWJOTSLCGSWAB-NKLKJHRZSA-M
XLogP3.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.41
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-chlorophenoxy)propanoate
CID 4556388
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
CID 90675766
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate (CID 8024119) is (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate is C[C@H](Oc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate?
The InChIKey is DPWJOTSLCGSWAB-NKLKJHRZSA-M. The full InChI is InChI=1S/C18H14Cl2O4/c1-11(18(22)23)24-15-7-3-13(4-8-15)17(21)9-5-12-2-6-14(19)10-16(12)20/h2-11H,1H3,(H,22,23)/p-1/b9-5+/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate?
(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate has a molecular weight of 364.20 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate is sourced from PubChem (CID 8024119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).