2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid

C29H27NO3 — CID 68858871

IUPAC2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN(C)c1ccc(Oc2cc3c(cc2-c2ccc4ccccc4c2)C(CC(=O)O)CC3)cc1
InChIInChI=1S/C29H27NO3/c1-30(2)24-11-13-25(14-12-24)33-28-16-22-9-10-23(17-29(31)32)26(22)18-27(28)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,11-16,18,23H,9-10,17H2,1-2H3,(H,31,32)
InChIKeyMSISQUSJQFRQAQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.87
Rot. Bonds6

About 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 68858871) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID68858871
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN(C)c1ccc(Oc2cc3c(cc2-c2ccc4ccccc4c2)C(CC(=O)O)CC3)cc1
InChIInChI=1S/C29H27NO3/c1-30(2)24-11-13-25(14-12-24)33-28-16-22-9-10-23(17-29(31)32)26(22)18-27(28)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,11-16,18,23H,9-10,17H2,1-2H3,(H,31,32)
InChIKeyMSISQUSJQFRQAQ-UHFFFAOYSA-N
XLogP6.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 68858871) is 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid is CN(C)c1ccc(Oc2cc3c(cc2-c2ccc4ccccc4c2)C(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is MSISQUSJQFRQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-30(2)24-11-13-25(14-12-24)33-28-16-22-9-10-23(17-29(31)32)26(22)18-27(28)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,11-16,18,23H,9-10,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)phenoxy]-6-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 68858871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).