methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

C30H39NO4 — CID 118691740

IUPACmethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCCCc2ccccc2)cc1
InChIInChI=1S/C30H39NO4/c1-23(9-5-3-6-10-24-11-7-4-8-12-24)28(32)19-17-27-18-20-29(33)31(27)22-21-25-13-15-26(16-14-25)30(34)35-2/h4,7-8,11-17,19,23,27-28,32H,3,5-6,9-10,18,20-22H2,1-2H3/b19-17+/t23-,27-,28+/m0/s1
InChIKeyWOXPQFWPZBLTKE-IBNXKKLCSA-N
MW477.65 g/mol
LogP5.36
Rot. Bonds13

About methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 118691740) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID118691740
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Namemethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCCCc2ccccc2)cc1
InChIInChI=1S/C30H39NO4/c1-23(9-5-3-6-10-24-11-7-4-8-12-24)28(32)19-17-27-18-20-29(33)31(27)22-21-25-13-15-26(16-14-25)30(34)35-2/h4,7-8,11-17,19,23,27-28,32H,3,5-6,9-10,18,20-22H2,1-2H3/b19-17+/t23-,27-,28+/m0/s1
InChIKeyWOXPQFWPZBLTKE-IBNXKKLCSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 118691740) is methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCCCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is WOXPQFWPZBLTKE-IBNXKKLCSA-N. The full InChI is InChI=1S/C30H39NO4/c1-23(9-5-3-6-10-24-11-7-4-8-12-24)28(32)19-17-27-18-20-29(33)31(27)22-21-25-13-15-26(16-14-25)30(34)35-2/h4,7-8,11-17,19,23,27-28,32H,3,5-6,9-10,18,20-22H2,1-2H3/b19-17+/t23-,27-,28+/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 477.65 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 118691740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).