1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione

C42H40ClFO7 — CID 174759011

IUPAC1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
SMILESCCOc1ccc(Cc2cc(C(=O)C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(=O)CO)ccc2Cl)cc1F
InChIInChI=1S/C42H40ClFO7/c1-2-48-38-21-18-32(23-36(38)44)22-34-24-33(19-20-35(34)43)39(47)41(50-27-30-14-8-4-9-15-30)42(51-28-31-16-10-5-11-17-31)40(37(46)25-45)49-26-29-12-6-3-7-13-29/h3-21,23-24,40-42,45H,2,22,25-28H2,1H3
InChIKeyJAHFLYQJGIOTQA-UHFFFAOYSA-N
MW711.23 g/mol
LogP7.97
Rot. Bonds19

About 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione

1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione (PubChem CID 174759011) has the molecular formula C42H40ClFO7 and a molecular weight of 711.23 g/mol. Its IUPAC name is 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione.

Molecular Properties

Compound Name1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
PubChem CID174759011
Molecular FormulaC42H40ClFO7
Molecular Weight711.23 g/mol
Exact Mass710.24
IUPAC Name1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
SMILESCCOc1ccc(Cc2cc(C(=O)C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(=O)CO)ccc2Cl)cc1F
InChIInChI=1S/C42H40ClFO7/c1-2-48-38-21-18-32(23-36(38)44)22-34-24-33(19-20-35(34)43)39(47)41(50-27-30-14-8-4-9-15-30)42(51-28-31-16-10-5-11-17-31)40(37(46)25-45)49-26-29-12-6-3-7-13-29/h3-21,23-24,40-42,45H,2,22,25-28H2,1H3
InChIKeyJAHFLYQJGIOTQA-UHFFFAOYSA-N
XLogP7.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione
CID 144747125
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747204
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 144747191
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
1-(4-ethoxy-3-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826759

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The IUPAC name of 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione (CID 174759011) is 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione.
What is the SMILES notation for 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The canonical SMILES for 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione is CCOc1ccc(Cc2cc(C(=O)C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(=O)CO)ccc2Cl)cc1F.
What is the InChIKey of 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The InChIKey is JAHFLYQJGIOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClFO7/c1-2-48-38-21-18-32(23-36(38)44)22-34-24-33(19-20-35(34)43)39(47)41(50-27-30-14-8-4-9-15-30)42(51-28-31-16-10-5-11-17-31)40(37(46)25-45)49-26-29-12-6-3-7-13-29/h3-21,23-24,40-42,45H,2,22,25-28H2,1H3.
What are the key properties of 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione has a molecular weight of 711.23 g/mol, XLogP of 7.97, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione is sourced from PubChem (CID 174759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).