4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane

C35H43FO3 — CID 143789135

IUPAC4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
SMILESC=CC(C)(C)Cc1cc(COc2cccc(C(CC(C)=O)C3CC3)c2)ccc1-c1cc(OC)ccc1F.CC
InChIInChI=1S/C33H37FO3.C2H6/c1-6-33(3,4)20-26-17-23(10-14-29(26)31-19-27(36-5)13-15-32(31)34)21-37-28-9-7-8-25(18-28)30(16-22(2)35)24-11-12-24;1-2/h6-10,13-15,17-19,24,30H,1,11-12,16,20-21H2,2-5H3;1-2H3
InChIKeyJQEBPJYCNULESV-UHFFFAOYSA-N
MW530.72 g/mol
LogP9.33
Rot. Bonds12

About 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane

4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane (PubChem CID 143789135) has the molecular formula C35H43FO3 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane.

Molecular Properties

Compound Name4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
PubChem CID143789135
Molecular FormulaC35H43FO3
Molecular Weight530.72 g/mol
Exact Mass530.32
IUPAC Name4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
SMILESC=CC(C)(C)Cc1cc(COc2cccc(C(CC(C)=O)C3CC3)c2)ccc1-c1cc(OC)ccc1F.CC
InChIInChI=1S/C33H37FO3.C2H6/c1-6-33(3,4)20-26-17-23(10-14-29(26)31-19-27(36-5)13-15-32(31)34)21-37-28-9-7-8-25(18-28)30(16-22(2)35)24-11-12-24;1-2/h6-10,13-15,17-19,24,30H,1,11-12,16,20-21H2,2-5H3;1-2H3
InChIKeyJQEBPJYCNULESV-UHFFFAOYSA-N
XLogP9.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
(3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176816874
bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium
CID 176816971
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 161165932
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium
CID 176817031

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane?
The IUPAC name of 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane (CID 143789135) is 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane.
What is the SMILES notation for 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane?
The canonical SMILES for 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane is C=CC(C)(C)Cc1cc(COc2cccc(C(CC(C)=O)C3CC3)c2)ccc1-c1cc(OC)ccc1F.CC.
What is the InChIKey of 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane?
The InChIKey is JQEBPJYCNULESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO3.C2H6/c1-6-33(3,4)20-26-17-23(10-14-29(26)31-19-27(36-5)13-15-32(31)34)21-37-28-9-7-8-25(18-28)30(16-22(2)35)24-11-12-24;1-2/h6-10,13-15,17-19,24,30H,1,11-12,16,20-21H2,2-5H3;1-2H3.
What are the key properties of 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane?
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane has a molecular weight of 530.72 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane is sourced from PubChem (CID 143789135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).