3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide

C19H18ClNO4S — CID 146204735

IUPAC3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc(OCC(=O)c2ccc(Cl)cc2)cc1)C(=O)NC=O
InChIInChI=1S/C19H18ClNO4S/c1-26-18(19(24)21-12-22)10-13-2-8-16(9-3-13)25-11-17(23)14-4-6-15(20)7-5-14/h2-9,12,18H,10-11H2,1H3,(H,21,22,24)
InChIKeyIQOGCDDSCDFEAT-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.15
Rot. Bonds9

About 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide

3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide (PubChem CID 146204735) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide
PubChem CID146204735
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc(OCC(=O)c2ccc(Cl)cc2)cc1)C(=O)NC=O
InChIInChI=1S/C19H18ClNO4S/c1-26-18(19(24)21-12-22)10-13-2-8-16(9-3-13)25-11-17(23)14-4-6-15(20)7-5-14/h2-9,12,18H,10-11H2,1H3,(H,21,22,24)
InChIKeyIQOGCDDSCDFEAT-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
CID 144721223
methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate
CID 143723200
2-[4-[[[2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]amino]methyl]phenoxy]acetic acid
CID 154867066
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 123862391
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672
1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
CID 115496045
2-chloro-N-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]benzamide
CID 19644954
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide (CID 146204735) is 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide is CSC(Cc1ccc(OCC(=O)c2ccc(Cl)cc2)cc1)C(=O)NC=O.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide?
The InChIKey is IQOGCDDSCDFEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-26-18(19(24)21-12-22)10-13-2-8-16(9-3-13)25-11-17(23)14-4-6-15(20)7-5-14/h2-9,12,18H,10-11H2,1H3,(H,21,22,24).
What are the key properties of 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide?
3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide has a molecular weight of 391.88 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide is sourced from PubChem (CID 146204735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).