ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate

C19H18BrClO4 — CID 54017619

IUPACethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
SMILESCCOC(=O)C=CC(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H18BrClO4/c1-3-23-19(22)11-4-13(2)24-15-6-8-16(9-7-15)25-18-10-5-14(20)12-17(18)21/h4-13H,3H2,1-2H3
InChIKeyKWRDMYBNYSNOFV-UHFFFAOYSA-N
MW425.71 g/mol
LogP5.78
Rot. Bonds7

About ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate

ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate (PubChem CID 54017619) has the molecular formula C19H18BrClO4 and a molecular weight of 425.71 g/mol. Its IUPAC name is ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
PubChem CID54017619
Molecular FormulaC19H18BrClO4
Molecular Weight425.71 g/mol
Exact Mass424.01
IUPAC Nameethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
SMILESCCOC(=O)C=CC(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H18BrClO4/c1-3-23-19(22)11-4-13(2)24-15-6-8-16(9-7-15)25-18-10-5-14(20)12-17(18)21/h4-13H,3H2,1-2H3
InChIKeyKWRDMYBNYSNOFV-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 55.78
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

(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
CID 23464160
pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
CID 57175262
(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
CID 88763967
ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
CID 140722310
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
CID 13279410
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate?
The IUPAC name of ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate (CID 54017619) is ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate.
What is the SMILES notation for ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate?
The canonical SMILES for ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate is CCOC(=O)C=CC(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate?
The InChIKey is KWRDMYBNYSNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClO4/c1-3-23-19(22)11-4-13(2)24-15-6-8-16(9-7-15)25-18-10-5-14(20)12-17(18)21/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate?
ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate has a molecular weight of 425.71 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate is sourced from PubChem (CID 54017619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).