ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

C19H18BrClO3 — CID 91686046

IUPACethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2C)c(Br)c1
InChIInChI=1S/C19H18BrClO3/c1-3-23-18(22)9-8-14-10-16(20)19(17(21)11-14)24-12-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3/b9-8+
InChIKeyROODUCIIXSVNJA-CMDGGOBGSA-N
MW409.71 g/mol
LogP5.57
Rot. Bonds6

About ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91686046) has the molecular formula C19H18BrClO3 and a molecular weight of 409.71 g/mol. Its IUPAC name is ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91686046
Molecular FormulaC19H18BrClO3
Molecular Weight409.71 g/mol
Exact Mass408.01
IUPAC Nameethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2C)c(Br)c1
InChIInChI=1S/C19H18BrClO3/c1-3-23-18(22)9-8-14-10-16(20)19(17(21)11-14)24-12-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3/b9-8+
InChIKeyROODUCIIXSVNJA-CMDGGOBGSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.71
LogP ≤ 55.57
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 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91685998
(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
CID 91686120
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 91684969
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930066
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 91686046) is ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2C)c(Br)c1.
What is the InChIKey of ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is ROODUCIIXSVNJA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18BrClO3/c1-3-23-18(22)9-8-14-10-16(20)19(17(21)11-14)24-12-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 409.71 g/mol, XLogP of 5.57, 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-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91686046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).