7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one

C23H19ClN2O5 — CID 55866745

IUPAC7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C23H19ClN2O5/c24-16-3-5-19-18(11-16)25-23(31-19)15-7-9-26(10-8-15)21(27)13-29-17-4-1-14-2-6-22(28)30-20(14)12-17/h1-6,11-12,15H,7-10,13H2
InChIKeyRMOOPOSBTMDUCZ-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.37
Rot. Bonds4

About 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 55866745) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID55866745
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C23H19ClN2O5/c24-16-3-5-19-18(11-16)25-23(31-19)15-7-9-26(10-8-15)21(27)13-29-17-4-1-14-2-6-22(28)30-20(14)12-17/h1-6,11-12,15H,7-10,13H2
InChIKeyRMOOPOSBTMDUCZ-UHFFFAOYSA-N
XLogP4.37
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
CID 171909704
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 21008017
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953251
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one (CID 55866745) is 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is RMOOPOSBTMDUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c24-16-3-5-19-18(11-16)25-23(31-19)15-7-9-26(10-8-15)21(27)13-29-17-4-1-14-2-6-22(28)30-20(14)12-17/h1-6,11-12,15H,7-10,13H2.
What are the key properties of 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 438.87 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 55866745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).