methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C17H12BrCl3O3 — CID 91686132

IUPACmethyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C17H12BrCl3O3/c1-23-16(22)5-3-10-6-12(18)17(15(21)7-10)24-9-11-2-4-13(19)14(20)8-11/h2-8H,9H2,1H3/b5-3+
InChIKeyDFDNSDMAAQJOKG-HWKANZROSA-N
MW450.54 g/mol
LogP6.17
Rot. Bonds5

About methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91686132) has the molecular formula C17H12BrCl3O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91686132
Molecular FormulaC17H12BrCl3O3
Molecular Weight450.54 g/mol
Exact Mass447.90
IUPAC Namemethyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C17H12BrCl3O3/c1-23-16(22)5-3-10-6-12(18)17(15(21)7-10)24-9-11-2-4-13(19)14(20)8-11/h2-8H,9H2,1H3/b5-3+
InChIKeyDFDNSDMAAQJOKG-HWKANZROSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.17
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

(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]benzaldehyde
CID 21211233
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238427
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91686132) is methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is DFDNSDMAAQJOKG-HWKANZROSA-N. The full InChI is InChI=1S/C17H12BrCl3O3/c1-23-16(22)5-3-10-6-12(18)17(15(21)7-10)24-9-11-2-4-13(19)14(20)8-11/h2-8H,9H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 450.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91686132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).