3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine

C34H36FNO4 — CID 177032926

IUPAC3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
SMILESC=C(N)c1c(C)cccc1F.COc1ccc(C2CCC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C25H26O4.C9H10FN/c1-28-22-14-13-19(16-6-3-7-16)25(29-2)24(22)21-11-5-9-18-17(12-15-23(26)27)8-4-10-20(18)21;1-6-4-3-5-8(10)9(6)7(2)11/h4-5,8-11,13-14,16H,3,6-7,12,15H2,1-2H3,(H,26,27);3-5H,2,11H2,1H3
InChIKeyIKEYZTDSOQVFOK-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.87
Rot. Bonds8

About 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine

3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine (PubChem CID 177032926) has the molecular formula C34H36FNO4 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine.

Molecular Properties

Compound Name3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
PubChem CID177032926
Molecular FormulaC34H36FNO4
Molecular Weight541.66 g/mol
Exact Mass541.26
IUPAC Name3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
SMILESC=C(N)c1c(C)cccc1F.COc1ccc(C2CCC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C25H26O4.C9H10FN/c1-28-22-14-13-19(16-6-3-7-16)25(29-2)24(22)21-11-5-9-18-17(12-15-23(26)27)8-4-10-20(18)21;1-6-4-3-5-8(10)9(6)7(2)11/h4-5,8-11,13-14,16H,3,6-7,12,15H2,1-2H3,(H,26,27);3-5H,2,11H2,1H3
InChIKeyIKEYZTDSOQVFOK-UHFFFAOYSA-N
XLogP7.87
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032602
1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
CID 177031901
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
CID 177032516
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 177031767
(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032720
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177033028
methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate
CID 177291795
(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587253
3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine
CID 177032919
4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane
CID 177031777

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?
The IUPAC name of 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine (CID 177032926) is 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine.
What is the SMILES notation for 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?
The canonical SMILES for 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine is C=C(N)c1c(C)cccc1F.COc1ccc(C2CCC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?
The InChIKey is IKEYZTDSOQVFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4.C9H10FN/c1-28-22-14-13-19(16-6-3-7-16)25(29-2)24(22)21-11-5-9-18-17(12-15-23(26)27)8-4-10-20(18)21;1-6-4-3-5-8(10)9(6)7(2)11/h4-5,8-11,13-14,16H,3,6-7,12,15H2,1-2H3,(H,26,27);3-5H,2,11H2,1H3.
What are the key properties of 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?
3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine has a molecular weight of 541.66 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine is sourced from PubChem (CID 177032926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).