methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate

C28H25FO3 — CID 59350813

IUPACmethyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C28H25FO3/c1-19-23(16-28(30)31-2)15-22-10-11-24(29)17-27(22)26(19)14-20-8-12-25(13-9-20)32-18-21-6-4-3-5-7-21/h3-13,15,17H,14,16,18H2,1-2H3
InChIKeyALBRJQCEPAUOQT-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.17
Rot. Bonds7

About methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate (PubChem CID 59350813) has the molecular formula C28H25FO3 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
PubChem CID59350813
Molecular FormulaC28H25FO3
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C28H25FO3/c1-19-23(16-28(30)31-2)15-22-10-11-24(29)17-27(22)26(19)14-20-8-12-25(13-9-20)32-18-21-6-4-3-5-7-21/h3-13,15,17H,14,16,18H2,1-2H3
InChIKeyALBRJQCEPAUOQT-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
CID 143993118
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 46205855
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
CID 162265756
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
methyl 2-[2-[[(4-phenylmethoxyphenyl)methylamino]methyl]phenyl]acetate
CID 176907071
5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 24502823
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
methyl 2-(3,4-dimethyl-2-phenylmethoxyphenyl)acetate
CID 141452620
methyl 2-[[6-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]acetate
CID 141127906
methyl 2-[2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetramethylphenyl]acetate
CID 134463890
2-(1-methyl-6-phenylmethoxynaphthalen-2-yl)acetyl chloride
CID 87347938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate (CID 59350813) is methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(OCc3ccccc3)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate?
The InChIKey is ALBRJQCEPAUOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO3/c1-19-23(16-28(30)31-2)15-22-10-11-24(29)17-27(22)26(19)14-20-8-12-25(13-9-20)32-18-21-6-4-3-5-7-21/h3-13,15,17H,14,16,18H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate has a molecular weight of 428.50 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 59350813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).