4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C28H31NO3 — CID 163412202

IUPAC4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(CC#Cc1ccccc1)[C@@H](C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31NO3/c1-21(7-6-10-23-8-4-3-5-9-23)22(2)11-16-26-17-18-27(30)29(26)20-19-24-12-14-25(15-13-24)28(31)32/h3-5,8-9,11-16,21-22,26H,7,17-20H2,1-2H3,(H,31,32)/b16-11+/t21?,22-,26-/m0/s1
InChIKeyABLFTZDQCFXJOY-NJHVQQEMSA-N
MW429.56 g/mol
LogP5.19
Rot. Bonds8

About 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 163412202) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID163412202
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(CC#Cc1ccccc1)[C@@H](C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31NO3/c1-21(7-6-10-23-8-4-3-5-9-23)22(2)11-16-26-17-18-27(30)29(26)20-19-24-12-14-25(15-13-24)28(31)32/h3-5,8-9,11-16,21-22,26H,7,17-20H2,1-2H3,(H,31,32)/b16-11+/t21?,22-,26-/m0/s1
InChIKeyABLFTZDQCFXJOY-NJHVQQEMSA-N
XLogP5.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 163412202) is 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(CC#Cc1ccccc1)[C@@H](C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is ABLFTZDQCFXJOY-NJHVQQEMSA-N. The full InChI is InChI=1S/C28H31NO3/c1-21(7-6-10-23-8-4-3-5-9-23)22(2)11-16-26-17-18-27(30)29(26)20-19-24-12-14-25(15-13-24)28(31)32/h3-5,8-9,11-16,21-22,26H,7,17-20H2,1-2H3,(H,31,32)/b16-11+/t21?,22-,26-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 163412202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).