(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one

C92H103F3O9 — CID 91417159

IUPAC(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one
SMILESC=C[C@@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.C=C[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC/C=C/[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C32H37FO3.2C30H33FO3/c1-7-8-9-25(18-22(2)34)24-11-13-26(14-12-24)36-21-23-10-16-30(32(3,4)5)28(19-23)29-20-27(35-6)15-17-31(29)33;2*1-7-22(16-20(2)32)23-9-11-24(12-10-23)34-19-21-8-14-28(30(3,4)5)26(17-21)27-18-25(33-6)13-15-29(27)31/h8-17,19-20,25H,7,18,21H2,1-6H3;2*7-15,17-18,22H,1,16,19H2,2-6H3/b9-8+;;/t25-;2*22-/m110/s1
InChIKeyOTWKPZGMPGDNFZ-SKMHELSISA-N
MW1409.82 g/mol
LogP23.66
Rot. Bonds28

About (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one

(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one (PubChem CID 91417159) has the molecular formula C92H103F3O9 and a molecular weight of 1409.82 g/mol. Its IUPAC name is (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one
PubChem CID91417159
Molecular FormulaC92H103F3O9
Molecular Weight1409.82 g/mol
Exact Mass1408.76
IUPAC Name(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one
SMILESC=C[C@@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.C=C[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC/C=C/[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C32H37FO3.2C30H33FO3/c1-7-8-9-25(18-22(2)34)24-11-13-26(14-12-24)36-21-23-10-16-30(32(3,4)5)28(19-23)29-20-27(35-6)15-17-31(29)33;2*1-7-22(16-20(2)32)23-9-11-24(12-10-23)34-19-21-8-14-28(30(3,4)5)26(17-21)27-18-25(33-6)13-15-29(27)31/h8-17,19-20,25H,7,18,21H2,1-6H3;2*7-15,17-18,22H,1,16,19H2,2-6H3/b9-8+;;/t25-;2*22-/m110/s1
InChIKeyOTWKPZGMPGDNFZ-SKMHELSISA-N
XLogP23.66
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.82
LogP ≤ 523.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
CID 76589019
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate
CID 161313966
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate
CID 158871467
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
CID 158916587
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499211
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one?
The IUPAC name of (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one (CID 91417159) is (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one.
What is the SMILES notation for (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one?
The canonical SMILES for (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one is C=C[C@@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.C=C[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC/C=C/[C@H](CC(C)=O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.
What is the InChIKey of (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one?
The InChIKey is OTWKPZGMPGDNFZ-SKMHELSISA-N. The full InChI is InChI=1S/C32H37FO3.2C30H33FO3/c1-7-8-9-25(18-22(2)34)24-11-13-26(14-12-24)36-21-23-10-16-30(32(3,4)5)28(19-23)29-20-27(35-6)15-17-31(29)33;2*1-7-22(16-20(2)32)23-9-11-24(12-10-23)34-19-21-8-14-28(30(3,4)5)26(17-21)27-18-25(33-6)13-15-29(27)31/h8-17,19-20,25H,7,18,21H2,1-6H3;2*7-15,17-18,22H,1,16,19H2,2-6H3/b9-8+;;/t25-;2*22-/m110/s1.
What are the key properties of (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one?
(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one has a molecular weight of 1409.82 g/mol, XLogP of 23.66, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one is sourced from PubChem (CID 91417159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).