ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate

C18H21F2NO5S — CID 18146580

IUPACethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C18H21F2NO5S/c1-3-25-17(23)13-11-27-9-8-21(13)16(22)7-5-12-4-6-14(26-18(19)20)15(10-12)24-2/h4-7,10,13,18H,3,8-9,11H2,1-2H3/b7-5+
InChIKeySHKKDSNKKLFNQP-FNORWQNLSA-N
MW401.43 g/mol
LogP2.82
Rot. Bonds7

About ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate

ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate (PubChem CID 18146580) has the molecular formula C18H21F2NO5S and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate
PubChem CID18146580
Molecular FormulaC18H21F2NO5S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Nameethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C18H21F2NO5S/c1-3-25-17(23)13-11-27-9-8-21(13)16(22)7-5-12-4-6-14(26-18(19)20)15(10-12)24-2/h4-7,10,13,18H,3,8-9,11H2,1-2H3/b7-5+
InChIKeySHKKDSNKKLFNQP-FNORWQNLSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate (CID 18146580) is ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate?
The InChIKey is SHKKDSNKKLFNQP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H21F2NO5S/c1-3-25-17(23)13-11-27-9-8-21(13)16(22)7-5-12-4-6-14(26-18(19)20)15(10-12)24-2/h4-7,10,13,18H,3,8-9,11H2,1-2H3/b7-5+.
What are the key properties of ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate?
ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 18146580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).