2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid

C26H32ClNO6S — CID 135706037

IUPAC2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
SMILESCCC/C(=N\OC(C)=O)c1ccc(OCCCSc2ccc(CC(=O)O)cc2Cl)c(CCC)c1O
InChIInChI=1S/C26H32ClNO6S/c1-4-7-20-23(11-10-19(26(20)32)22(8-5-2)28-34-17(3)29)33-13-6-14-35-24-12-9-18(15-21(24)27)16-25(30)31/h9-12,15,32H,4-8,13-14,16H2,1-3H3,(H,30,31)/b28-22+
InChIKeyZVSOVBJXLZPVSC-XAYXJRQQSA-N
MW522.06 g/mol
LogP6.25
Rot. Bonds14

About 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid

2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid (PubChem CID 135706037) has the molecular formula C26H32ClNO6S and a molecular weight of 522.06 g/mol. Its IUPAC name is 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
PubChem CID135706037
Molecular FormulaC26H32ClNO6S
Molecular Weight522.06 g/mol
Exact Mass521.16
IUPAC Name2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
SMILESCCC/C(=N\OC(C)=O)c1ccc(OCCCSc2ccc(CC(=O)O)cc2Cl)c(CCC)c1O
InChIInChI=1S/C26H32ClNO6S/c1-4-7-20-23(11-10-19(26(20)32)22(8-5-2)28-34-17(3)29)33-13-6-14-35-24-12-9-18(15-21(24)27)16-25(30)31/h9-12,15,32H,4-8,13-14,16H2,1-3H3,(H,30,31)/b28-22+
InChIKeyZVSOVBJXLZPVSC-XAYXJRQQSA-N
XLogP6.25
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.06
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 135706026
methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 54347602
methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 173217101
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
CID 70473396
CID 70473396
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
CID 67916628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid (CID 135706037) is 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid is CCC/C(=N\OC(C)=O)c1ccc(OCCCSc2ccc(CC(=O)O)cc2Cl)c(CCC)c1O.
What is the InChIKey of 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid?
The InChIKey is ZVSOVBJXLZPVSC-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H32ClNO6S/c1-4-7-20-23(11-10-19(26(20)32)22(8-5-2)28-34-17(3)29)33-13-6-14-35-24-12-9-18(15-21(24)27)16-25(30)31/h9-12,15,32H,4-8,13-14,16H2,1-3H3,(H,30,31)/b28-22+.
What are the key properties of 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid?
2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid has a molecular weight of 522.06 g/mol, XLogP of 6.25, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 135706037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).