1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene

C30H32F4O5 — CID 165415758

IUPAC1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene
SMILESC=C[C@](F)([C@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)OCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C30H32F4O5/c1-4-29(31,30(32,33)34)28(39-20-22-8-6-5-7-9-22)27(38-19-24-12-16-26(36-3)17-13-24)21-37-18-23-10-14-25(35-2)15-11-23/h4-17,27-28H,1,18-21H2,2-3H3/t27-,28-,29+/m1/s1
InChIKeyCTBSWCCDWDOMRB-NLDZOOGBSA-N
MW548.57 g/mol
LogP6.85
Rot. Bonds15

About 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene

1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene (PubChem CID 165415758) has the molecular formula C30H32F4O5 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene
PubChem CID165415758
Molecular FormulaC30H32F4O5
Molecular Weight548.57 g/mol
Exact Mass548.22
IUPAC Name1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene
SMILESC=C[C@](F)([C@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)OCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C30H32F4O5/c1-4-29(31,30(32,33)34)28(39-20-22-8-6-5-7-9-22)27(38-19-24-12-16-26(36-3)17-13-24)21-37-18-23-10-14-25(35-2)15-11-23/h4-17,27-28H,1,18-21H2,2-3H3/t27-,28-,29+/m1/s1
InChIKeyCTBSWCCDWDOMRB-NLDZOOGBSA-N
XLogP6.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene with MolForge

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Related Compounds

Verimol H
CID 85266197
beta,beta'-(1,4-Phenylene)bis((E)-4-(trifluoromethoxy)styrene)
CID 23625072
1-(2-Fluoroethoxy)-4-[(4-methoxyphenoxy)methyl]benzene
CID 76283256
1-(2-Fluoroethoxy)-4-[(4-methoxyphenyl)methoxy]benzene
CID 76283491
1-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]-4-[(4-methoxyphenyl)methoxy]benzene
CID 126512451
Bis(alpha-methoxy-p-tolyl) ether
CID 75635
Verimol G
CID 45360337
3-Methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.5]undec-4-ene
CID 44308947
1-[2-(2-Fluoroethoxy)ethoxy]-4-[(4-methoxyphenyl)methoxy]benzene
CID 127025485
1,1'-(Oxybis(methylene))bis(4-methoxybenzene)
CID 221176
1,2,3-Trifluoro-4-[(4-methoxyphenyl)methoxy]benzene
CID 156808701
(E)-1,2-Diphenyl-1-(4-methoxyphenyl)-3,3,3-trifluoro-1-propene
CID 11314207

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene (CID 165415758) is 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene is C=C[C@](F)([C@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)OCc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene?
The InChIKey is CTBSWCCDWDOMRB-NLDZOOGBSA-N. The full InChI is InChI=1S/C30H32F4O5/c1-4-29(31,30(32,33)34)28(39-20-22-8-6-5-7-9-22)27(38-19-24-12-16-26(36-3)17-13-24)21-37-18-23-10-14-25(35-2)15-11-23/h4-17,27-28H,1,18-21H2,2-3H3/t27-,28-,29+/m1/s1.
What are the key properties of 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene?
1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene has a molecular weight of 548.57 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S)-4-fluoro-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-4-(trifluoromethyl)hex-5-enoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 165415758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).