3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one

C18H16ClNO4 — CID 8986335

IUPAC3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C18H16ClNO4/c1-3-23-16-7-4-12(11(2)21)8-13(16)10-20-15-6-5-14(19)9-17(15)24-18(20)22/h4-9H,3,10H2,1-2H3
InChIKeyLLTBRWOQJWXAAO-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.90
Rot. Bonds5

About 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one

3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one (PubChem CID 8986335) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
PubChem CID8986335
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C18H16ClNO4/c1-3-23-16-7-4-12(11(2)21)8-13(16)10-20-15-6-5-14(19)9-17(15)24-18(20)22/h4-9H,3,10H2,1-2H3
InChIKeyLLTBRWOQJWXAAO-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
(5R)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2633572
ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
CID 58485998
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
CID 91982725
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one (CID 8986335) is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one is CCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one?
The InChIKey is LLTBRWOQJWXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-3-23-16-7-4-12(11(2)21)8-13(16)10-20-15-6-5-14(19)9-17(15)24-18(20)22/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one?
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one has a molecular weight of 345.78 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 8986335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).