naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H14ClNO4 — CID 18208366

IUPACnaphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)Oc1cccc2ccccc12
InChIInChI=1S/C20H14ClNO4/c21-14-8-9-16-18(12-14)26-20(24)22(16)11-10-19(23)25-17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12H,10-11H2
InChIKeyPXRJYFHSBBIJFO-UHFFFAOYSA-N
MW367.79 g/mol
LogP4.40
Rot. Bonds4

About naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 18208366) has the molecular formula C20H14ClNO4 and a molecular weight of 367.79 g/mol. Its IUPAC name is naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID18208366
Molecular FormulaC20H14ClNO4
Molecular Weight367.79 g/mol
Exact Mass367.06
IUPAC Namenaphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)Oc1cccc2ccccc12
InChIInChI=1S/C20H14ClNO4/c21-14-8-9-16-18(12-14)26-20(24)22(16)11-10-19(23)25-17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12H,10-11H2
InChIKeyPXRJYFHSBBIJFO-UHFFFAOYSA-N
XLogP4.40
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 43051005
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylpropanamide
CID 18146539
6-chloro-1-(2-naphthalen-1-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 18803121
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42927981
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 18208366) is naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2cc(Cl)ccc21)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is PXRJYFHSBBIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4/c21-14-8-9-16-18(12-14)26-20(24)22(16)11-10-19(23)25-17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12H,10-11H2.
What are the key properties of naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 367.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 18208366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).