(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate

C16H13ClO5 — CID 39199766

IUPAC(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(C=O)ccc1OC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-20-15-8-11(9-18)2-7-14(15)22-16(19)10-21-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3
InChIKeyOLSRQSAMBUOANF-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.15
Rot. Bonds6

About (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate

(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate (PubChem CID 39199766) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
PubChem CID39199766
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(C=O)ccc1OC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-20-15-8-11(9-18)2-7-14(15)22-16(19)10-21-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3
InChIKeyOLSRQSAMBUOANF-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598
(4-formyl-2-methoxyphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 174832447
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate (CID 39199766) is (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate is COc1cc(C=O)ccc1OC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate?
The InChIKey is OLSRQSAMBUOANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-20-15-8-11(9-18)2-7-14(15)22-16(19)10-21-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate?
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate has a molecular weight of 320.73 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 39199766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).