ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

C27H32Cl3NO4 — CID 58580966

IUPACethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl3NO4/c1-3-34-27(33)11-7-20-15-21(28)8-9-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(29)26(30)14-19/h6-11,14-15,18,22-23,32H,3-5,12-13,16-17H2,1-2H3/b11-7+/t18-,22+,23-/m1/s1
InChIKeyIWQRDAFYNWBABV-SLVYBVOSSA-N
MW540.92 g/mol
LogP6.37
Rot. Bonds11

About ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 58580966) has the molecular formula C27H32Cl3NO4 and a molecular weight of 540.92 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
PubChem CID58580966
Molecular FormulaC27H32Cl3NO4
Molecular Weight540.92 g/mol
Exact Mass539.14
IUPAC Nameethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl3NO4/c1-3-34-27(33)11-7-20-15-21(28)8-9-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(29)26(30)14-19/h6-11,14-15,18,22-23,32H,3-5,12-13,16-17H2,1-2H3/b11-7+/t18-,22+,23-/m1/s1
InChIKeyIWQRDAFYNWBABV-SLVYBVOSSA-N
XLogP6.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (CID 58580966) is ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)ccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
The InChIKey is IWQRDAFYNWBABV-SLVYBVOSSA-N. The full InChI is InChI=1S/C27H32Cl3NO4/c1-3-34-27(33)11-7-20-15-21(28)8-9-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(29)26(30)14-19/h6-11,14-15,18,22-23,32H,3-5,12-13,16-17H2,1-2H3/b11-7+/t18-,22+,23-/m1/s1.
What are the key properties of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 540.92 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58580966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).