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

C29H37Cl2NO4 — CID 58581212

IUPACethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)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(CC)c1
InChIInChI=1S/C29H37Cl2NO4/c1-4-22-15-21(8-12-28(22)31)16-25-7-6-14-32(25)18-26(33)19-36-20(3)27-11-10-24(30)17-23(27)9-13-29(34)35-5-2/h8-13,15,17,20,25-26,33H,4-7,14,16,18-19H2,1-3H3/b13-9+/t20-,25+,26-/m1/s1
InChIKeyHRNNMPVHIBFQKK-UUDKZVPWSA-N
MW534.52 g/mol
LogP6.28
Rot. Bonds12

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

ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 58581212) has the molecular formula C29H37Cl2NO4 and a molecular weight of 534.52 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)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-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
PubChem CID58581212
Molecular FormulaC29H37Cl2NO4
Molecular Weight534.52 g/mol
Exact Mass533.21
IUPAC Nameethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)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(CC)c1
InChIInChI=1S/C29H37Cl2NO4/c1-4-22-15-21(8-12-28(22)31)16-25-7-6-14-32(25)18-26(33)19-36-20(3)27-11-10-24(30)17-23(27)9-13-29(34)35-5-2/h8-13,15,17,20,25-26,33H,4-7,14,16,18-19H2,1-3H3/b13-9+/t20-,25+,26-/m1/s1
InChIKeyHRNNMPVHIBFQKK-UUDKZVPWSA-N
XLogP6.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.28
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-[(4-chloro-3-ethylphenyl)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-[(4-chloro-3-ethylphenyl)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-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (CID 58581212) is ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)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-[(4-chloro-3-ethylphenyl)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-[(4-chloro-3-ethylphenyl)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(CC)c1.
What is the InChIKey of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
The InChIKey is HRNNMPVHIBFQKK-UUDKZVPWSA-N. The full InChI is InChI=1S/C29H37Cl2NO4/c1-4-22-15-21(8-12-28(22)31)16-25-7-6-14-32(25)18-26(33)19-36-20(3)27-11-10-24(30)17-23(27)9-13-29(34)35-5-2/h8-13,15,17,20,25-26,33H,4-7,14,16,18-19H2,1-3H3/b13-9+/t20-,25+,26-/m1/s1.
What are the key properties of ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 534.52 g/mol, XLogP of 6.28, 12 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-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).