[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

C25H20BrClO5 — CID 175221092

IUPAC[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(OC(=O)COc2ccc(Cl)cc2C)c(Br)c1
InChIInChI=1S/C25H20BrClO5/c1-16-13-18(27)9-12-22(16)31-15-25(29)32-24-11-8-17(14-20(24)26)7-10-21(28)19-5-3-4-6-23(19)30-2/h3-14H,15H2,1-2H3/b10-7+
InChIKeyAJHYPXUIQYBNSZ-JXMROGBWSA-N
MW515.79 g/mol
LogP6.30
Rot. Bonds8

About [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 175221092) has the molecular formula C25H20BrClO5 and a molecular weight of 515.79 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID175221092
Molecular FormulaC25H20BrClO5
Molecular Weight515.79 g/mol
Exact Mass514.02
IUPAC Name[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(OC(=O)COc2ccc(Cl)cc2C)c(Br)c1
InChIInChI=1S/C25H20BrClO5/c1-16-13-18(27)9-12-22(16)31-15-25(29)32-24-11-8-17(14-20(24)26)7-10-21(28)19-5-3-4-6-23(19)30-2/h3-14H,15H2,1-2H3/b10-7+
InChIKeyAJHYPXUIQYBNSZ-JXMROGBWSA-N
XLogP6.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.79
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 175221092) is [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is COc1ccccc1C(=O)/C=C/c1ccc(OC(=O)COc2ccc(Cl)cc2C)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is AJHYPXUIQYBNSZ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20BrClO5/c1-16-13-18(27)9-12-22(16)31-15-25(29)32-24-11-8-17(14-20(24)26)7-10-21(28)19-5-3-4-6-23(19)30-2/h3-14H,15H2,1-2H3/b10-7+.
What are the key properties of [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 515.79 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 175221092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).