6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid

C33H33FO4 — CID 10391694

IUPAC6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2c(OCc3ccc(F)cc3)cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)cc21
InChIInChI=1S/C33H33FO4/c1-32(2)13-14-33(3,4)29-27(32)17-25(18-28(29)38-19-20-5-11-26(34)12-6-20)30(35)23-9-7-22-16-24(31(36)37)10-8-21(22)15-23/h5-12,15-18,30,35H,13-14,19H2,1-4H3,(H,36,37)
InChIKeyJEJNAERKXBNABM-UHFFFAOYSA-N
MW512.62 g/mol
LogP7.69
Rot. Bonds6

About 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid

6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid (PubChem CID 10391694) has the molecular formula C33H33FO4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid
PubChem CID10391694
Molecular FormulaC33H33FO4
Molecular Weight512.62 g/mol
Exact Mass512.24
IUPAC Name6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2c(OCc3ccc(F)cc3)cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)cc21
InChIInChI=1S/C33H33FO4/c1-32(2)13-14-33(3,4)29-27(32)17-25(18-28(29)38-19-20-5-11-26(34)12-6-20)30(35)23-9-7-22-16-24(31(36)37)10-8-21(22)15-23/h5-12,15-18,30,35H,13-14,19H2,1-4H3,(H,36,37)
InChIKeyJEJNAERKXBNABM-UHFFFAOYSA-N
XLogP7.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid (CID 10391694) is 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2c(OCc3ccc(F)cc3)cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)cc21.
What is the InChIKey of 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid?
The InChIKey is JEJNAERKXBNABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO4/c1-32(2)13-14-33(3,4)29-27(32)17-25(18-28(29)38-19-20-5-11-26(34)12-6-20)30(35)23-9-7-22-16-24(31(36)37)10-8-21(22)15-23/h5-12,15-18,30,35H,13-14,19H2,1-4H3,(H,36,37).
What are the key properties of 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid?
6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid has a molecular weight of 512.62 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-hydroxymethyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10391694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).