2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C23H28ClNO5S — CID 163492135

IUPAC2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC1=CC(C)CC=C1)CSc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO5S/c1-16(2)22(26)28-12-11-25-23(27)30-20(14-29-19-6-4-5-17(3)13-19)15-31-21-9-7-18(24)8-10-21/h4,6-10,13,17,20H,1,5,11-12,14-15H2,2-3H3,(H,25,27)
InChIKeyCNOIDRAYZULDOB-UHFFFAOYSA-N
MW466.00 g/mol
LogP5.14
Rot. Bonds11

About 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 163492135) has the molecular formula C23H28ClNO5S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID163492135
Molecular FormulaC23H28ClNO5S
Molecular Weight466.00 g/mol
Exact Mass465.14
IUPAC Name2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC1=CC(C)CC=C1)CSc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO5S/c1-16(2)22(26)28-12-11-25-23(27)30-20(14-29-19-6-4-5-17(3)13-19)15-31-21-9-7-18(24)8-10-21/h4,6-10,13,17,20H,1,5,11-12,14-15H2,2-3H3,(H,25,27)
InChIKeyCNOIDRAYZULDOB-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 163492135) is 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(COC1=CC(C)CC=C1)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is CNOIDRAYZULDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO5S/c1-16(2)22(26)28-12-11-25-23(27)30-20(14-29-19-6-4-5-17(3)13-19)15-31-21-9-7-18(24)8-10-21/h4,6-10,13,17,20H,1,5,11-12,14-15H2,2-3H3,(H,25,27).
What are the key properties of 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 466.00 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163492135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).