ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate

C19H22F2O4S — CID 67249712

IUPACethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H22F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+
InChIKeyQLVOBJSQMITHPA-CXUHLZMHSA-N
MW384.44 g/mol
LogP3.66
Rot. Bonds6

About ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate

ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate (PubChem CID 67249712) has the molecular formula C19H22F2O4S and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
PubChem CID67249712
Molecular FormulaC19H22F2O4S
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Nameethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H22F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+
InChIKeyQLVOBJSQMITHPA-CXUHLZMHSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(5-propoxypyrazin-2-yl)prop-2-enamide
CID 66880061
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate
CID 67252078
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal
CID 88939780
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide
CID 66880429
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
CID 123290065
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 87324842

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate (CID 67249712) is ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate is CCOC(=O)/C(=C/C1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate?
The InChIKey is QLVOBJSQMITHPA-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H22F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+.
What are the key properties of ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate?
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate has a molecular weight of 384.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate is sourced from PubChem (CID 67249712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).