methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate

C25H30ClNO4S — CID 54347602

IUPACmethyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
SMILESCCCc1noc2c(CCC)c(OCCCSc3ccc(CC(=O)OC)cc3Cl)ccc12
InChIInChI=1S/C25H30ClNO4S/c1-4-7-19-22(11-10-18-21(8-5-2)27-31-25(18)19)30-13-6-14-32-23-12-9-17(15-20(23)26)16-24(28)29-3/h9-12,15H,4-8,13-14,16H2,1-3H3
InChIKeyUDJSSMZLYLUENW-UHFFFAOYSA-N
MW476.04 g/mol
LogP6.66
Rot. Bonds12

About methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate (PubChem CID 54347602) has the molecular formula C25H30ClNO4S and a molecular weight of 476.04 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
PubChem CID54347602
Molecular FormulaC25H30ClNO4S
Molecular Weight476.04 g/mol
Exact Mass475.16
IUPAC Namemethyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
SMILESCCCc1noc2c(CCC)c(OCCCSc3ccc(CC(=O)OC)cc3Cl)ccc12
InChIInChI=1S/C25H30ClNO4S/c1-4-7-19-22(11-10-18-21(8-5-2)27-31-25(18)19)30-13-6-14-32-23-12-9-17(15-20(23)26)16-24(28)29-3/h9-12,15H,4-8,13-14,16H2,1-3H3
InChIKeyUDJSSMZLYLUENW-UHFFFAOYSA-N
XLogP6.66
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 173217101
[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate
CID 56990965
methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
CID 147584318
methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate
CID 58688788
methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate
CID 58688761
2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
CID 135706037
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-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 54351883
2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid
CID 18701963
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
CID 143147341
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate (CID 54347602) is methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate is CCCc1noc2c(CCC)c(OCCCSc3ccc(CC(=O)OC)cc3Cl)ccc12.
What is the InChIKey of methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate?
The InChIKey is UDJSSMZLYLUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4S/c1-4-7-19-22(11-10-18-21(8-5-2)27-31-25(18)19)30-13-6-14-32-23-12-9-17(15-20(23)26)16-24(28)29-3/h9-12,15H,4-8,13-14,16H2,1-3H3.
What are the key properties of methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate?
methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate has a molecular weight of 476.04 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate is sourced from PubChem (CID 54347602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).