3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one

C28H29ClN2O4 — CID 21055031

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1ccc(CCN(CCOc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H29ClN2O4/c1-20(32)28(2,3)35-24-12-8-21(9-13-24)16-17-31(18-19-33-23-14-10-22(29)11-15-23)27-30-25-6-4-5-7-26(25)34-27/h4-15H,16-19H2,1-3H3
InChIKeyWHNSHMQLHYIQBZ-UHFFFAOYSA-N
MW493.00 g/mol
LogP6.36
Rot. Bonds11

About 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one

3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one (PubChem CID 21055031) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
PubChem CID21055031
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1ccc(CCN(CCOc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H29ClN2O4/c1-20(32)28(2,3)35-24-12-8-21(9-13-24)16-17-31(18-19-33-23-14-10-22(29)11-15-23)27-30-25-6-4-5-7-26(25)34-27/h4-15H,16-19H2,1-3H3
InChIKeyWHNSHMQLHYIQBZ-UHFFFAOYSA-N
XLogP6.36
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one (CID 21055031) is 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)Oc1ccc(CCN(CCOc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one?
The InChIKey is WHNSHMQLHYIQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-20(32)28(2,3)35-24-12-8-21(9-13-24)16-17-31(18-19-33-23-14-10-22(29)11-15-23)27-30-25-6-4-5-7-26(25)34-27/h4-15H,16-19H2,1-3H3.
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one?
3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 493.00 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 21055031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).