5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid

About 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid

5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid (PubChem CID 68770067) has the molecular formula C27H35Cl2NO4 and a molecular weight of 508.49 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name	5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid
PubChem CID	68770067
Molecular Formula	C27H35Cl2NO4
Molecular Weight	508.49 g/mol
Exact Mass	507.19
IUPAC Name	5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid
SMILES	CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(CCCCC(=O)O)c(Cl)c1Cl
InChI	InChI=1S/C27H35Cl2NO4/c1-27(2,15-18-13-20-8-3-4-9-21(20)14-18)30-16-22(31)17-34-23-12-11-19(25(28)26(23)29)7-5-6-10-24(32)33/h3-4,8-9,11-12,18,22,30-31H,5-7,10,13-17H2,1-2H3,(H,32,33)
InChIKey	OFEFWDDOVHUTRQ-UHFFFAOYSA-N
XLogP	5.70
TPSA	78.79 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid?

The IUPAC name of 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid (CID 68770067) is 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid?

The canonical SMILES for 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid is CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(CCCCC(=O)O)c(Cl)c1Cl.

What is the InChIKey of 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid?

The InChIKey is OFEFWDDOVHUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2NO4/c1-27(2,15-18-13-20-8-3-4-9-21(20)14-18)30-16-22(31)17-34-23-12-11-19(25(28)26(23)29)7-5-6-10-24(32)33/h3-4,8-9,11-12,18,22,30-31H,5-7,10,13-17H2,1-2H3,(H,32,33).

What are the key properties of 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid?

5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid has a molecular weight of 508.49 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid is sourced from PubChem (CID 68770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).