propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate

C25H22ClNO3 — CID 67767297

IUPACpropan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22ClNO3/c1-17(2)29-25(28)14-19-11-12-20(26)15-23(19)24(16-27)18-7-6-10-22(13-18)30-21-8-4-3-5-9-21/h3-13,15,17,24H,14H2,1-2H3
InChIKeyWKQRVNHFOCAILH-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.28
Rot. Bonds7

About propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate

propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate (PubChem CID 67767297) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate
PubChem CID67767297
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Namepropan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22ClNO3/c1-17(2)29-25(28)14-19-11-12-20(26)15-23(19)24(16-27)18-7-6-10-22(13-18)30-21-8-4-3-5-9-21/h3-13,15,17,24H,14H2,1-2H3
InChIKeyWKQRVNHFOCAILH-UHFFFAOYSA-N
XLogP6.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate (CID 67767297) is propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate is CC(C)OC(=O)Cc1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate?
The InChIKey is WKQRVNHFOCAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17(2)29-25(28)14-19-11-12-20(26)15-23(19)24(16-27)18-7-6-10-22(13-18)30-21-8-4-3-5-9-21/h3-13,15,17,24H,14H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate?
propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate has a molecular weight of 419.91 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate is sourced from PubChem (CID 67767297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).