methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate

C32H37FO4 — CID 76589019

IUPACmethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
SMILESCOC(=O)CC(C=C(C)C)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C32H37FO4/c1-21(2)16-24(18-31(34)36-7)23-9-11-25(12-10-23)37-20-22-8-14-29(32(3,4)5)27(17-22)28-19-26(35-6)13-15-30(28)33/h8-17,19,24H,18,20H2,1-7H3
InChIKeyASJWYIRUMPMFDW-UHFFFAOYSA-N
MW504.64 g/mol
LogP7.99
Rot. Bonds9

About methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate

methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate (PubChem CID 76589019) has the molecular formula C32H37FO4 and a molecular weight of 504.64 g/mol. Its IUPAC name is methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
PubChem CID76589019
Molecular FormulaC32H37FO4
Molecular Weight504.64 g/mol
Exact Mass504.27
IUPAC Namemethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
SMILESCOC(=O)CC(C=C(C)C)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C32H37FO4/c1-21(2)16-24(18-31(34)36-7)23-9-11-25(12-10-23)37-20-22-8-14-29(32(3,4)5)27(17-22)28-19-26(35-6)13-15-30(28)33/h8-17,19,24H,18,20H2,1-7H3
InChIKeyASJWYIRUMPMFDW-UHFFFAOYSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate with MolForge

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Related Compounds

methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
(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
(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;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
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
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499211
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate?
The IUPAC name of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate (CID 76589019) is methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate.
What is the SMILES notation for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate?
The canonical SMILES for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate is COC(=O)CC(C=C(C)C)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.
What is the InChIKey of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate?
The InChIKey is ASJWYIRUMPMFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO4/c1-21(2)16-24(18-31(34)36-7)23-9-11-25(12-10-23)37-20-22-8-14-29(32(3,4)5)27(17-22)28-19-26(35-6)13-15-30(28)33/h8-17,19,24H,18,20H2,1-7H3.
What are the key properties of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate?
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate has a molecular weight of 504.64 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate is sourced from PubChem (CID 76589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).