benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate

C22H19ClO3 — CID 4082402

IUPACbenzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
SMILESO=C(Cc1ccc(OCc2ccccc2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C22H19ClO3/c23-20-13-19(14-22(24)26-16-18-9-5-2-6-10-18)11-12-21(20)25-15-17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyWWDPCWMNWVZRPO-UHFFFAOYSA-N
MW366.84 g/mol
LogP5.20
Rot. Bonds7

About benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate

benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate (PubChem CID 4082402) has the molecular formula C22H19ClO3 and a molecular weight of 366.84 g/mol. Its IUPAC name is benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
PubChem CID4082402
Molecular FormulaC22H19ClO3
Molecular Weight366.84 g/mol
Exact Mass366.10
IUPAC Namebenzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
SMILESO=C(Cc1ccc(OCc2ccccc2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C22H19ClO3/c23-20-13-19(14-22(24)26-16-18-9-5-2-6-10-18)11-12-21(20)25-15-17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyWWDPCWMNWVZRPO-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate?
The IUPAC name of benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate (CID 4082402) is benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate?
The canonical SMILES for benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate is O=C(Cc1ccc(OCc2ccccc2)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate?
The InChIKey is WWDPCWMNWVZRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3/c23-20-13-19(14-22(24)26-16-18-9-5-2-6-10-18)11-12-21(20)25-15-17-7-3-1-4-8-17/h1-13H,14-16H2.
What are the key properties of benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate?
benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate has a molecular weight of 366.84 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 4082402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).