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

C29H32O5 — CID 10004438

IUPAC2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C29H32O5/c1-2-7-23-19-26(34-24-8-4-3-5-9-24)13-15-28(23)33-17-6-16-32-25-12-14-27-21(18-25)10-11-22(27)20-29(30)31/h3-5,8-9,12-15,18-19,22H,2,6-7,10-11,16-17,20H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyIAOGDTFZZMHYHP-QFIPXVFZSA-N
MW460.57 g/mol
LogP6.78
Rot. Bonds12

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

2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10004438) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10004438
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C29H32O5/c1-2-7-23-19-26(34-24-8-4-3-5-9-24)13-15-28(23)33-17-6-16-32-25-12-14-27-21(18-25)10-11-22(27)20-29(30)31/h3-5,8-9,12-15,18-19,22H,2,6-7,10-11,16-17,20H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyIAOGDTFZZMHYHP-QFIPXVFZSA-N
XLogP6.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10004438) is 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is IAOGDTFZZMHYHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32O5/c1-2-7-23-19-26(34-24-8-4-3-5-9-24)13-15-28(23)33-17-6-16-32-25-12-14-27-21(18-25)10-11-22(27)20-29(30)31/h3-5,8-9,12-15,18-19,22H,2,6-7,10-11,16-17,20H2,1H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 460.57 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10004438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).