[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate

C26H31ClO5S — CID 158968959

IUPAC[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClO5S/c1-18(2)20-7-11-22(12-8-20)31-16-23(17-33-24-13-9-21(27)10-14-24)32-25(28)6-5-15-30-26(29)19(3)4/h7-14,18,23H,3,5-6,15-17H2,1-2,4H3
InChIKeySJDSIVUWGAGUSZ-UHFFFAOYSA-N
MW491.05 g/mol
LogP6.45
Rot. Bonds13

About [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate

[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 158968959) has the molecular formula C26H31ClO5S and a molecular weight of 491.05 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID158968959
Molecular FormulaC26H31ClO5S
Molecular Weight491.05 g/mol
Exact Mass490.16
IUPAC Name[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClO5S/c1-18(2)20-7-11-22(12-8-20)31-16-23(17-33-24-13-9-21(27)10-14-24)32-25(28)6-5-15-30-26(29)19(3)4/h7-14,18,23H,3,5-6,15-17H2,1-2,4H3
InChIKeySJDSIVUWGAGUSZ-UHFFFAOYSA-N
XLogP6.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155718950
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 157171228
1-chloro-4-[2-methoxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
CID 155719019
1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
CID 155280028
CID 165053736
CID 165053736
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 163492135
1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate
CID 157137987
1-(3-cyclopenta-1,4-dien-1-ylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;2-[2-(4-propan-2-ylphenyl)acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-(4-propan-2-ylphenyl)acetyl]oxyethyl prop-2-enoate
CID 158036769
[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159166043
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate
CID 159256798

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate (CID 158968959) is [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is SJDSIVUWGAGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO5S/c1-18(2)20-7-11-22(12-8-20)31-16-23(17-33-24-13-9-21(27)10-14-24)32-25(28)6-5-15-30-26(29)19(3)4/h7-14,18,23H,3,5-6,15-17H2,1-2,4H3.
What are the key properties of [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 491.05 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 158968959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).