[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate

C18H19ClO4 — CID 68990563

IUPAC[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(O)cc(COC(C)=O)cc2Cl)cc1
InChIInChI=1S/C18H19ClO4/c1-3-22-15-6-4-13(5-7-15)8-16-17(19)9-14(10-18(16)21)11-23-12(2)20/h4-7,9-10,21H,3,8,11H2,1-2H3
InChIKeyCQIKLZCBPKNYKQ-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.10
Rot. Bonds6

About [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate

[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate (PubChem CID 68990563) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate.

Molecular Properties

Compound Name[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate
PubChem CID68990563
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(O)cc(COC(C)=O)cc2Cl)cc1
InChIInChI=1S/C18H19ClO4/c1-3-22-15-6-4-13(5-7-15)8-16-17(19)9-14(10-18(16)21)11-23-12(2)20/h4-7,9-10,21H,3,8,11H2,1-2H3
InChIKeyCQIKLZCBPKNYKQ-UHFFFAOYSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
3-chloro-2-[(4-ethoxyphenyl)methyl]phenol
CID 67382439
[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate
CID 68986403
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644
[4-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68988840
(3,5-dichloro-4-hydroxyphenyl)methyl acetate;ethane
CID 154694821
(4-propoxyphenyl)methyl acetate
CID 150263336
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986308
[3-[(4-propoxyphenyl)methyl]phenyl]methyl acetate
CID 174570174
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate?
The IUPAC name of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate (CID 68990563) is [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate.
What is the SMILES notation for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate?
The canonical SMILES for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate is CCOc1ccc(Cc2c(O)cc(COC(C)=O)cc2Cl)cc1.
What is the InChIKey of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate?
The InChIKey is CQIKLZCBPKNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-3-22-15-6-4-13(5-7-15)8-16-17(19)9-14(10-18(16)21)11-23-12(2)20/h4-7,9-10,21H,3,8,11H2,1-2H3.
What are the key properties of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate?
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate has a molecular weight of 334.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate is sourced from PubChem (CID 68990563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).