(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

C20H21ClO6 — CID 7253721

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC
InChIInChI=1S/C20H21ClO6/c1-5-26-19-16(21)9-14(10-18(19)25-4)20(23)27-11-15-8-13(12(2)22)6-7-17(15)24-3/h6-10H,5,11H2,1-4H3
InChIKeyIJDPOUUEGUPOOG-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.32
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7253721) has the molecular formula C20H21ClO6 and a molecular weight of 392.84 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7253721
Molecular FormulaC20H21ClO6
Molecular Weight392.84 g/mol
Exact Mass392.10
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC
InChIInChI=1S/C20H21ClO6/c1-5-26-19-16(21)9-14(10-18(19)25-4)20(23)27-11-15-8-13(12(2)22)6-7-17(15)24-3/h6-10H,5,11H2,1-4H3
InChIKeyIJDPOUUEGUPOOG-UHFFFAOYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683917
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(5-acetyl-2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013688
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 9459048

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7253721) is (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is IJDPOUUEGUPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO6/c1-5-26-19-16(21)9-14(10-18(19)25-4)20(23)27-11-15-8-13(12(2)22)6-7-17(15)24-3/h6-10H,5,11H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 392.84 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7253721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).