prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C27H28Cl2N2O5S — CID 54312211

IUPACprop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC=CCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(SCC(=O)OC)c(Cl)cc2Cl)CCCC1
InChIInChI=1S/C27H28Cl2N2O5S/c1-4-11-36-27(34)20-8-6-5-7-19(20)26(33)31(15-18-14-30-10-9-17(18)2)23-13-24(22(29)12-21(23)28)37-16-25(32)35-3/h4,9-10,12-14H,1,5-8,11,15-16H2,2-3H3
InChIKeySLRINRNYBZPJQN-UHFFFAOYSA-N
MW563.50 g/mol
LogP6.09
Rot. Bonds10

About prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54312211) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID54312211
Molecular FormulaC27H28Cl2N2O5S
Molecular Weight563.50 g/mol
Exact Mass562.11
IUPAC Nameprop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC=CCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(SCC(=O)OC)c(Cl)cc2Cl)CCCC1
InChIInChI=1S/C27H28Cl2N2O5S/c1-4-11-36-27(34)20-8-6-5-7-19(20)26(33)31(15-18-14-30-10-9-17(18)2)23-13-24(22(29)12-21(23)28)37-16-25(32)35-3/h4,9-10,12-14H,1,5-8,11,15-16H2,2-3H3
InChIKeySLRINRNYBZPJQN-UHFFFAOYSA-N
XLogP6.09
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 54312211) is prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is C=CCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(SCC(=O)OC)c(Cl)cc2Cl)CCCC1.
What is the InChIKey of prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is SLRINRNYBZPJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c1-4-11-36-27(34)20-8-6-5-7-19(20)26(33)31(15-18-14-30-10-9-17(18)2)23-13-24(22(29)12-21(23)28)37-16-25(32)35-3/h4,9-10,12-14H,1,5-8,11,15-16H2,2-3H3.
What are the key properties of prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 563.50 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54312211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).