methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate

C35H33FO4 — CID 22000377

IUPACmethyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCc4ccc(F)cc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1O
InChIInChI=1S/C35H33FO4/c1-39-34(38)30-9-6-26(15-32(30)37)25-4-5-27-16-33(40-20-21-2-7-29(36)8-3-21)31(14-28(27)13-25)35-17-22-10-23(18-35)12-24(11-22)19-35/h2-9,13-16,22-24,37H,10-12,17-20H2,1H3
InChIKeyJTAZXZQXJLPQOY-UHFFFAOYSA-N
MW536.64 g/mol
LogP8.18
Rot. Bonds6

About methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate

methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate (PubChem CID 22000377) has the molecular formula C35H33FO4 and a molecular weight of 536.64 g/mol. Its IUPAC name is methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate
PubChem CID22000377
Molecular FormulaC35H33FO4
Molecular Weight536.64 g/mol
Exact Mass536.24
IUPAC Namemethyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCc4ccc(F)cc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1O
InChIInChI=1S/C35H33FO4/c1-39-34(38)30-9-6-26(15-32(30)37)25-4-5-27-16-33(40-20-21-2-7-29(36)8-3-21)31(14-28(27)13-25)35-17-22-10-23(18-35)12-24(11-22)19-35/h2-9,13-16,22-24,37H,10-12,17-20H2,1H3
InChIKeyJTAZXZQXJLPQOY-UHFFFAOYSA-N
XLogP8.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate (CID 22000377) is methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate is COC(=O)c1ccc(-c2ccc3cc(OCc4ccc(F)cc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1O.
What is the InChIKey of methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate?
The InChIKey is JTAZXZQXJLPQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FO4/c1-39-34(38)30-9-6-26(15-32(30)37)25-4-5-27-16-33(40-20-21-2-7-29(36)8-3-21)31(14-28(27)13-25)35-17-22-10-23(18-35)12-24(11-22)19-35/h2-9,13-16,22-24,37H,10-12,17-20H2,1H3.
What are the key properties of methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate?
methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate has a molecular weight of 536.64 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(1-adamantyl)-6-[(4-fluorophenyl)methoxy]naphthalen-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 22000377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).