[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate

C24H21ClO4 — CID 19171202

IUPAC[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H21ClO4/c1-17-14-20(11-12-21(17)25)28-16-24(26)29-22-13-10-19(15-23(22)27-2)9-8-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b9-8+
InChIKeyNXBOLUOOVOXIAI-CMDGGOBGSA-N
MW408.88 g/mol
LogP5.81
Rot. Bonds7

About [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 19171202) has the molecular formula C24H21ClO4 and a molecular weight of 408.88 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID19171202
Molecular FormulaC24H21ClO4
Molecular Weight408.88 g/mol
Exact Mass408.11
IUPAC Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H21ClO4/c1-17-14-20(11-12-21(17)25)28-16-24(26)29-22-13-10-19(15-23(22)27-2)9-8-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b9-8+
InChIKeyNXBOLUOOVOXIAI-CMDGGOBGSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19171210
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19171250
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-phenylphenoxy)acetate
CID 19171263
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate (CID 19171202) is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate is COc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is NXBOLUOOVOXIAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H21ClO4/c1-17-14-20(11-12-21(17)25)28-16-24(26)29-22-13-10-19(15-23(22)27-2)9-8-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 408.88 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 19171202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).