ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate

C24H20ClNO5 — CID 23540851

IUPACethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
SMILESCCOC(=O)C(Oc1ccc(OC)cc1-c1nc2ccccc2o1)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO5/c1-3-29-24(27)22(15-7-6-8-16(25)13-15)30-20-12-11-17(28-2)14-18(20)23-26-19-9-4-5-10-21(19)31-23/h4-14,22H,3H2,1-2H3
InChIKeyDPWIZHUJWGYLTI-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.84
Rot. Bonds7

About ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate

ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate (PubChem CID 23540851) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
PubChem CID23540851
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Nameethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
SMILESCCOC(=O)C(Oc1ccc(OC)cc1-c1nc2ccccc2o1)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO5/c1-3-29-24(27)22(15-7-6-8-16(25)13-15)30-20-12-11-17(28-2)14-18(20)23-26-19-9-4-5-10-21(19)31-23/h4-14,22H,3H2,1-2H3
InChIKeyDPWIZHUJWGYLTI-UHFFFAOYSA-N
XLogP5.84
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate (CID 23540851) is ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate is CCOC(=O)C(Oc1ccc(OC)cc1-c1nc2ccccc2o1)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate?
The InChIKey is DPWIZHUJWGYLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5/c1-3-29-24(27)22(15-7-6-8-16(25)13-15)30-20-12-11-17(28-2)14-18(20)23-26-19-9-4-5-10-21(19)31-23/h4-14,22H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate?
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate has a molecular weight of 437.88 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate is sourced from PubChem (CID 23540851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).