propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C27H27ClFNO6S — CID 54025196

IUPACpropan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC(C)C)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C27H27ClFNO6S/c1-16(2)36-27(34)19-12-8-7-11-18(19)26(33)30(25(32)17-9-5-4-6-10-17)22-14-23(20(28)13-21(22)29)37-15-24(31)35-3/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3
InChIKeyLBRVCTMXPRKYEL-UHFFFAOYSA-N
MW548.03 g/mol
LogP5.74
Rot. Bonds8

About propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54025196) has the molecular formula C27H27ClFNO6S and a molecular weight of 548.03 g/mol. Its IUPAC name is propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID54025196
Molecular FormulaC27H27ClFNO6S
Molecular Weight548.03 g/mol
Exact Mass547.12
IUPAC Namepropan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC(C)C)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C27H27ClFNO6S/c1-16(2)36-27(34)19-12-8-7-11-18(19)26(33)30(25(32)17-9-5-4-6-10-17)22-14-23(20(28)13-21(22)29)37-15-24(31)35-3/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3
InChIKeyLBRVCTMXPRKYEL-UHFFFAOYSA-N
XLogP5.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 54025196) is propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is COC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC(C)C)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is LBRVCTMXPRKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO6S/c1-16(2)36-27(34)19-12-8-7-11-18(19)26(33)30(25(32)17-9-5-4-6-10-17)22-14-23(20(28)13-21(22)29)37-15-24(31)35-3/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3.
What are the key properties of propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 548.03 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54025196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).