2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C29H38O4 — CID 143977450

IUPAC2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCOc1ccc(COc2ccc3c(c2)C(CC(=O)O)CCC3)cc1[C@@H]1CCCC1(C)C
InChIInChI=1S/C29H38O4/c1-4-15-32-27-13-10-20(16-25(27)26-9-6-14-29(26,2)3)19-33-23-12-11-21-7-5-8-22(17-28(30)31)24(21)18-23/h10-13,16,18,22,26H,4-9,14-15,17,19H2,1-3H3,(H,30,31)/t22?,26-/m0/s1
InChIKeyRSIBGRMIOXYKKW-XGCAABAXSA-N
MW450.62 g/mol
LogP7.24
Rot. Bonds9

About 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 143977450) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID143977450
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCOc1ccc(COc2ccc3c(c2)C(CC(=O)O)CCC3)cc1[C@@H]1CCCC1(C)C
InChIInChI=1S/C29H38O4/c1-4-15-32-27-13-10-20(16-25(27)26-9-6-14-29(26,2)3)19-33-23-12-11-21-7-5-8-22(17-28(30)31)24(21)18-23/h10-13,16,18,22,26H,4-9,14-15,17,19H2,1-3H3,(H,30,31)/t22?,26-/m0/s1
InChIKeyRSIBGRMIOXYKKW-XGCAABAXSA-N
XLogP7.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 143977450) is 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is CCCOc1ccc(COc2ccc3c(c2)C(CC(=O)O)CCC3)cc1[C@@H]1CCCC1(C)C.
What is the InChIKey of 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is RSIBGRMIOXYKKW-XGCAABAXSA-N. The full InChI is InChI=1S/C29H38O4/c1-4-15-32-27-13-10-20(16-25(27)26-9-6-14-29(26,2)3)19-33-23-12-11-21-7-5-8-22(17-28(30)31)24(21)18-23/h10-13,16,18,22,26H,4-9,14-15,17,19H2,1-3H3,(H,30,31)/t22?,26-/m0/s1.
What are the key properties of 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 450.62 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-propoxyphenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 143977450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).