2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C21H21NO4 — CID 170519421

IUPAC2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILES[C-]#[N+]c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-22-17-5-7-18(8-6-17)25-11-2-12-26-19-9-10-20-15(13-19)3-4-16(20)14-21(23)24/h5-10,13,16H,2-4,11-12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyTYNLCDGIWBJCMR-INIZCTEOSA-N
MW351.40 g/mol
LogP4.59
Rot. Bonds8

About 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 170519421) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID170519421
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILES[C-]#[N+]c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-22-17-5-7-18(8-6-17)25-11-2-12-26-19-9-10-20-15(13-19)3-4-16(20)14-21(23)24/h5-10,13,16H,2-4,11-12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyTYNLCDGIWBJCMR-INIZCTEOSA-N
XLogP4.59
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 170519421) is 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is [C-]#[N+]c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1.
What is the InChIKey of 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is TYNLCDGIWBJCMR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-17-5-7-18(8-6-17)25-11-2-12-26-19-9-10-20-15(13-19)3-4-16(20)14-21(23)24/h5-10,13,16H,2-4,11-12,14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 170519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).