[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate

C23H25ClO5S — CID 153338131

IUPAC[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(SC)O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO5S/c1-4-27-17-8-5-15(6-9-17)23(26)19-11-16(7-10-20(19)24)21-12-18(28-14(2)25)13-22(29-21)30-3/h5-11,18,21-22H,4,12-13H2,1-3H3
InChIKeyPOUDNTFTDOHXLL-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.44
Rot. Bonds7

About [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate

[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate (PubChem CID 153338131) has the molecular formula C23H25ClO5S and a molecular weight of 448.97 g/mol. Its IUPAC name is [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate
PubChem CID153338131
Molecular FormulaC23H25ClO5S
Molecular Weight448.97 g/mol
Exact Mass448.11
IUPAC Name[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(SC)O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO5S/c1-4-27-17-8-5-15(6-9-17)23(26)19-11-16(7-10-20(19)24)21-12-18(28-14(2)25)13-22(29-21)30-3/h5-11,18,21-22H,4,12-13H2,1-3H3
InChIKeyPOUDNTFTDOHXLL-UHFFFAOYSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane
CID 153338141
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
carbonochloridic acid;1-(2,2-dichlorocyclopropyl)-4-ethoxybenzene
CID 88752669
cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
CID 153338137
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
CID 90868451
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate?
The IUPAC name of [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate (CID 153338131) is [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate is CCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(SC)O3)ccc2Cl)cc1.
What is the InChIKey of [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate?
The InChIKey is POUDNTFTDOHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO5S/c1-4-27-17-8-5-15(6-9-17)23(26)19-11-16(7-10-20(19)24)21-12-18(28-14(2)25)13-22(29-21)30-3/h5-11,18,21-22H,4,12-13H2,1-3H3.
What are the key properties of [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate?
[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate has a molecular weight of 448.97 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 153338131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).