1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid

C16H19FO5 — CID 117495291

IUPAC1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(C2(C(=O)O)CCCCC2)cc(F)c1OC
InChIInChI=1S/C16H19FO5/c1-21-13-11(14(18)22-2)8-10(9-12(13)17)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyITEVTRBINSJIDC-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid

1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117495291) has the molecular formula C16H19FO5 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117495291
Molecular FormulaC16H19FO5
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(C2(C(=O)O)CCCCC2)cc(F)c1OC
InChIInChI=1S/C16H19FO5/c1-21-13-11(14(18)22-2)8-10(9-12(13)17)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyITEVTRBINSJIDC-UHFFFAOYSA-N
XLogP2.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
CID 117423995
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117474947
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
5-[1-(aminomethyl)cyclopentyl]-3-fluoro-2-methoxybenzoic acid
CID 117421579
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid (CID 117495291) is 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid is COC(=O)c1cc(C2(C(=O)O)CCCCC2)cc(F)c1OC.
What is the InChIKey of 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is ITEVTRBINSJIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO5/c1-21-13-11(14(18)22-2)8-10(9-12(13)17)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid?
1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117495291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).