dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate

C30H27NO2 — CID 118288318

IUPACdinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate
SMILESCCC[C@@H](C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12)n1cccc1
InChIInChI=1S/C30H27NO2/c1-2-11-28(31-20-7-8-21-31)30(32)33-29(26-18-9-14-22-12-3-5-16-24(22)26)27-19-10-15-23-13-4-6-17-25(23)27/h3-10,12-21,28-29H,2,11H2,1H3/t28-/m0/s1
InChIKeyWGEMVSYXJMLJGO-NDEPHWFRSA-N
MW433.55 g/mol
LogP7.47
Rot. Bonds7

About dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate

dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate (PubChem CID 118288318) has the molecular formula C30H27NO2 and a molecular weight of 433.55 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate
PubChem CID118288318
Molecular FormulaC30H27NO2
Molecular Weight433.55 g/mol
Exact Mass433.20
IUPAC Namedinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate
SMILESCCC[C@@H](C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12)n1cccc1
InChIInChI=1S/C30H27NO2/c1-2-11-28(31-20-7-8-21-31)30(32)33-29(26-18-9-14-22-12-3-5-16-24(22)26)27-19-10-15-23-13-4-6-17-25(23)27/h3-10,12-21,28-29H,2,11H2,1H3/t28-/m0/s1
InChIKeyWGEMVSYXJMLJGO-NDEPHWFRSA-N
XLogP7.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-naphthalen-1-ylpentanoate
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dinaphthalen-1-ylmethyl (2R)-2-[methyl(diphenyl)silyl]propanoate
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CID 102533727
[(3S)-hexan-3-yl] (2S)-2-methoxy-2-naphthalen-1-ylacetate
CID 102533735
dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
CID 166440084
dinaphthalen-1-ylmethyl (2R)-2,3-diphenylpropanoate
CID 66739257
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Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate?
The IUPAC name of dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate (CID 118288318) is dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate.
What is the SMILES notation for dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate?
The canonical SMILES for dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate is CCC[C@@H](C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12)n1cccc1.
What is the InChIKey of dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate?
The InChIKey is WGEMVSYXJMLJGO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27NO2/c1-2-11-28(31-20-7-8-21-31)30(32)33-29(26-18-9-14-22-12-3-5-16-24(22)26)27-19-10-15-23-13-4-6-17-25(23)27/h3-10,12-21,28-29H,2,11H2,1H3/t28-/m0/s1.
What are the key properties of dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate?
dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate has a molecular weight of 433.55 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate is sourced from PubChem (CID 118288318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).