[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate

C24H27NO5 — CID 177338456

IUPAC[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(=O)N[C@@H](C)C(=O)OC1Cc2ccccc2C1C
InChIInChI=1S/C24H27NO5/c1-4-9-22(26)29-20-13-8-7-12-19(20)23(27)25-16(3)24(28)30-21-14-17-10-5-6-11-18(17)15(21)2/h5-8,10-13,15-16,21H,4,9,14H2,1-3H3,(H,25,27)/t15?,16-,21?/m0/s1
InChIKeyCFNQBNKCEBLMOA-TZQQIIETSA-N
MW409.48 g/mol
LogP3.78
Rot. Bonds7

About [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate

[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate (PubChem CID 177338456) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
PubChem CID177338456
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(=O)N[C@@H](C)C(=O)OC1Cc2ccccc2C1C
InChIInChI=1S/C24H27NO5/c1-4-9-22(26)29-20-13-8-7-12-19(20)23(27)25-16(3)24(28)30-21-14-17-10-5-6-11-18(17)15(21)2/h5-8,10-13,15-16,21H,4,9,14H2,1-3H3,(H,25,27)/t15?,16-,21?/m0/s1
InChIKeyCFNQBNKCEBLMOA-TZQQIIETSA-N
XLogP3.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate?
The IUPAC name of [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate (CID 177338456) is [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate.
What is the SMILES notation for [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate?
The canonical SMILES for [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate is CCCC(=O)Oc1ccccc1C(=O)N[C@@H](C)C(=O)OC1Cc2ccccc2C1C.
What is the InChIKey of [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate?
The InChIKey is CFNQBNKCEBLMOA-TZQQIIETSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-9-22(26)29-20-13-8-7-12-19(20)23(27)25-16(3)24(28)30-21-14-17-10-5-6-11-18(17)15(21)2/h5-8,10-13,15-16,21H,4,9,14H2,1-3H3,(H,25,27)/t15?,16-,21?/m0/s1.
What are the key properties of [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate?
[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate has a molecular weight of 409.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate is sourced from PubChem (CID 177338456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).