ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C18H15Cl3O3 — CID 91684776

IUPACethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3O3/c1-2-23-18(22)8-4-12-3-7-17(16(21)9-12)24-11-13-5-6-14(19)10-15(13)20/h3-10H,2,11H2,1H3/b8-4+
InChIKeyIEIFXRLISGNNPL-XBXARRHUSA-N
MW385.67 g/mol
LogP5.80
Rot. Bonds6

About ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684776) has the molecular formula C18H15Cl3O3 and a molecular weight of 385.67 g/mol. Its IUPAC name is ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684776
Molecular FormulaC18H15Cl3O3
Molecular Weight385.67 g/mol
Exact Mass384.01
IUPAC Nameethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3O3/c1-2-23-18(22)8-4-12-3-7-17(16(21)9-12)24-11-13-5-6-14(19)10-15(13)20/h3-10H,2,11H2,1H3/b8-4+
InChIKeyIEIFXRLISGNNPL-XBXARRHUSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617651
(2,4-dichlorophenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4033006
ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
CID 141145497
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate
CID 76653390
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315371
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684776) is ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is IEIFXRLISGNNPL-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15Cl3O3/c1-2-23-18(22)8-4-12-3-7-17(16(21)9-12)24-11-13-5-6-14(19)10-15(13)20/h3-10H,2,11H2,1H3/b8-4+.
What are the key properties of ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 385.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).