4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid

C26H28O3 — CID 58521522

IUPAC4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCC1CCC(Cc2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)CC1
InChIInChI=1S/C26H28O3/c1-18-9-11-19(12-10-18)15-20-13-14-24(26(27)28)25(16-20)29-17-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,13-14,16,18-19H,9-12,15,17H2,1H3,(H,27,28)
InChIKeyCXGLGLNANOTINZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.49
Rot. Bonds6

About 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid

4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid (PubChem CID 58521522) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
PubChem CID58521522
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCC1CCC(Cc2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)CC1
InChIInChI=1S/C26H28O3/c1-18-9-11-19(12-10-18)15-20-13-14-24(26(27)28)25(16-20)29-17-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,13-14,16,18-19H,9-12,15,17H2,1H3,(H,27,28)
InChIKeyCXGLGLNANOTINZ-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclobutylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521525
4-(cycloheptylmethyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521526
4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521492
4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178
4-[(2-methylpyrazol-3-yl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521501
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
4-(3,4-dichlorophenyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521508
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
4-[2-(benzylamino)-2-oxoethyl]-2-ethoxybenzoic acid
CID 19760364
1-ethylnaphthalene;methylcyclopropane
CID 142069670

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The IUPAC name of 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid (CID 58521522) is 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The canonical SMILES for 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid is CC1CCC(Cc2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)CC1.
What is the InChIKey of 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
The InChIKey is CXGLGLNANOTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-18-9-11-19(12-10-18)15-20-13-14-24(26(27)28)25(16-20)29-17-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,13-14,16,18-19H,9-12,15,17H2,1H3,(H,27,28).
What are the key properties of 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid?
4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohexyl)methyl]-2-(naphthalen-1-ylmethoxy)benzoic acid is sourced from PubChem (CID 58521522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).