1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene

C27H28Cl3FO5 — CID 118108776

IUPAC1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene
SMILESCOc1ccc(COCC(Oc2cc(Cl)c(Cl)cc2Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)F)cc1
InChIInChI=1S/C27H28Cl3FO5/c1-17(31)27(35-15-19-6-10-21(33-3)11-7-19)26(36-25-13-23(29)22(28)12-24(25)30)16-34-14-18-4-8-20(32-2)9-5-18/h4-13,17,26-27H,14-16H2,1-3H3/t17-,26?,27+/m1/s1
InChIKeyZXGVZBAZGOCQEG-HFBJMWPXSA-N
MW557.87 g/mol
LogP7.57
Rot. Bonds13

About 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene

1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene (PubChem CID 118108776) has the molecular formula C27H28Cl3FO5 and a molecular weight of 557.87 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene
PubChem CID118108776
Molecular FormulaC27H28Cl3FO5
Molecular Weight557.87 g/mol
Exact Mass556.10
IUPAC Name1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene
SMILESCOc1ccc(COCC(Oc2cc(Cl)c(Cl)cc2Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)F)cc1
InChIInChI=1S/C27H28Cl3FO5/c1-17(31)27(35-15-19-6-10-21(33-3)11-7-19)26(36-25-13-23(29)22(28)12-24(25)30)16-34-14-18-4-8-20(32-2)9-5-18/h4-13,17,26-27H,14-16H2,1-3H3/t17-,26?,27+/m1/s1
InChIKeyZXGVZBAZGOCQEG-HFBJMWPXSA-N
XLogP7.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine
CID 118108932
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
1-methoxy-2-[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-1,4-bis(phenylmethoxy)butan-2-yl]oxybenzene
CID 10506341
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine
CID 129299968
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]propan-2-amine
CID 97058293
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
1-methoxy-4-[[(2S)-2-methylhexa-3,5-dienoxy]methyl]benzene
CID 91404007
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene?
The IUPAC name of 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene (CID 118108776) is 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene.
What is the SMILES notation for 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene?
The canonical SMILES for 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene is COc1ccc(COCC(Oc2cc(Cl)c(Cl)cc2Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)F)cc1.
What is the InChIKey of 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene?
The InChIKey is ZXGVZBAZGOCQEG-HFBJMWPXSA-N. The full InChI is InChI=1S/C27H28Cl3FO5/c1-17(31)27(35-15-19-6-10-21(33-3)11-7-19)26(36-25-13-23(29)22(28)12-24(25)30)16-34-14-18-4-8-20(32-2)9-5-18/h4-13,17,26-27H,14-16H2,1-3H3/t17-,26?,27+/m1/s1.
What are the key properties of 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene?
1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene has a molecular weight of 557.87 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene is sourced from PubChem (CID 118108776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).