2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid

C25H25F3O4 — CID 70013168

IUPAC2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
SMILESCCCc1c(OC)c(OC)c(C(=O)O)c2cc(Cc3ccc(C(F)(F)F)cc3)c(C)cc12
InChIInChI=1S/C25H25F3O4/c1-5-6-18-19-11-14(2)16(12-15-7-9-17(10-8-15)25(26,27)28)13-20(19)21(24(29)30)23(32-4)22(18)31-3/h7-11,13H,5-6,12H2,1-4H3,(H,29,30)
InChIKeyAJGLIGVQQFGYKJ-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.43
Rot. Bonds7

About 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid

2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid (PubChem CID 70013168) has the molecular formula C25H25F3O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
PubChem CID70013168
Molecular FormulaC25H25F3O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
SMILESCCCc1c(OC)c(OC)c(C(=O)O)c2cc(Cc3ccc(C(F)(F)F)cc3)c(C)cc12
InChIInChI=1S/C25H25F3O4/c1-5-6-18-19-11-14(2)16(12-15-7-9-17(10-8-15)25(26,27)28)13-20(19)21(24(29)30)23(32-4)22(18)31-3/h7-11,13H,5-6,12H2,1-4H3,(H,29,30)
InChIKeyAJGLIGVQQFGYKJ-UHFFFAOYSA-N
XLogP6.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mollugin
CID 124219
9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
3-Methoxy-2-naphthoic acid
CID 70161
7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthalene-1-carboxylic acid
CID 10498042
Vitrofolal F
CID 11013229
Vitexdoin B
CID 44478948
S 8921
CID 153965
Nsc50155
CID 242043
Phenyl 2-hydroxy-3-naphthoate
CID 81680
3,5-Dimethoxy-2-naphthoic acid
CID 1253521
2-[4-[4-[[2-[(2-Methylpropan-2-Yl)oxycarbonyl]-3-Oxidanyl-4-(Trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic Acid
CID 11555148
Mcl-1 inhibitor 10
CID 76321885

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid (CID 70013168) is 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid is CCCc1c(OC)c(OC)c(C(=O)O)c2cc(Cc3ccc(C(F)(F)F)cc3)c(C)cc12.
What is the InChIKey of 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The InChIKey is AJGLIGVQQFGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O4/c1-5-6-18-19-11-14(2)16(12-15-7-9-17(10-8-15)25(26,27)28)13-20(19)21(24(29)30)23(32-4)22(18)31-3/h7-11,13H,5-6,12H2,1-4H3,(H,29,30).
What are the key properties of 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 70013168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).