pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C24H29ClFNO6S — CID 18328274

IUPACpentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H29ClFNO6S/c1-4-5-8-11-33-24(31)17-10-7-6-9-16(17)23(30)27(15(2)28)20-13-21(18(25)12-19(20)26)34-14-22(29)32-3/h12-13H,4-11,14H2,1-3H3
InChIKeyDHTFFVBWRIIZFB-UHFFFAOYSA-N
MW514.02 g/mol
LogP5.23
Rot. Bonds10

About pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328274) has the molecular formula C24H29ClFNO6S and a molecular weight of 514.02 g/mol. Its IUPAC name is pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328274
Molecular FormulaC24H29ClFNO6S
Molecular Weight514.02 g/mol
Exact Mass513.14
IUPAC Namepentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H29ClFNO6S/c1-4-5-8-11-33-24(31)17-10-7-6-9-16(17)23(30)27(15(2)28)20-13-21(18(25)12-19(20)26)34-14-22(29)32-3/h12-13H,4-11,14H2,1-3H3
InChIKeyDHTFFVBWRIIZFB-UHFFFAOYSA-N
XLogP5.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 13454494
CID 13454494
CID 13454495
CID 13454495
CID 13454496
CID 13454496
CID 13454500
CID 13454500
CID 13563761
CID 13563761
CID 13921380
CID 13921380
CID 13921384
CID 13921384
CID 15789767
CID 15789767
CID 15906724
CID 15906724
CID 15906725
CID 15906725
CID 15906726
CID 15906726
CID 15906727
CID 15906727

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328274) is pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is CCCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is DHTFFVBWRIIZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFNO6S/c1-4-5-8-11-33-24(31)17-10-7-6-9-16(17)23(30)27(15(2)28)20-13-21(18(25)12-19(20)26)34-14-22(29)32-3/h12-13H,4-11,14H2,1-3H3.
What are the key properties of pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).