3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid

C30H30O4 — CID 11568710

IUPAC3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid
SMILESCc1c(OCc2cccc(-c3cccc(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIInChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)21-8-3-4-9-21)16-27(18)34-17-20-7-5-10-22(13-20)23-11-6-12-24(14-23)30(32)33/h5-7,10-14,16,21,26H,3-4,8-9,15,17H2,1-2H3,(H,32,33)
InChIKeyGASRLPRUSRJGRY-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.79
Rot. Bonds6

About 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid

3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 11568710) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID11568710
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid
SMILESCc1c(OCc2cccc(-c3cccc(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIInChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)21-8-3-4-9-21)16-27(18)34-17-20-7-5-10-22(13-20)23-11-6-12-24(14-23)30(32)33/h5-7,10-14,16,21,26H,3-4,8-9,15,17H2,1-2H3,(H,32,33)
InChIKeyGASRLPRUSRJGRY-UHFFFAOYSA-N
XLogP6.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid (CID 11568710) is 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid is Cc1c(OCc2cccc(-c3cccc(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2.
What is the InChIKey of 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is GASRLPRUSRJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)21-8-3-4-9-21)16-27(18)34-17-20-7-5-10-22(13-20)23-11-6-12-24(14-23)30(32)33/h5-7,10-14,16,21,26H,3-4,8-9,15,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid?
3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 454.57 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 11568710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).