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

C42H41ClO7 — CID 175306498

IUPAC(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
SMILESCCOc1ccc(Cc2cc(C(=O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO7/c1-2-47-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)39(46)41(49-28-32-14-8-4-9-15-32)42(50-29-33-16-10-5-11-17-33)40(38(45)26-44)48-27-31-12-6-3-7-13-31/h3-23,25,40-42,44H,2,24,26-29H2,1H3/t40-,41+,42-/m1/s1
InChIKeyXLZHBPKVJSHADZ-BMBFPDSCSA-N
MW693.24 g/mol
LogP7.83
Rot. Bonds19

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

(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione (PubChem CID 175306498) has the molecular formula C42H41ClO7 and a molecular weight of 693.24 g/mol. Its IUPAC name is (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione.

Molecular Properties

Compound Name(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
PubChem CID175306498
Molecular FormulaC42H41ClO7
Molecular Weight693.24 g/mol
Exact Mass692.25
IUPAC Name(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
SMILESCCOc1ccc(Cc2cc(C(=O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO7/c1-2-47-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)39(46)41(49-28-32-14-8-4-9-15-32)42(50-29-33-16-10-5-11-17-33)40(38(45)26-44)48-27-31-12-6-3-7-13-31/h3-23,25,40-42,44H,2,24,26-29H2,1H3/t40-,41+,42-/m1/s1
InChIKeyXLZHBPKVJSHADZ-BMBFPDSCSA-N
XLogP7.83
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 174759011
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione
CID 144747125
(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
CID 126673820
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
CID 169451490
(2R)-1-[4-chloro-3-[(4-pyrimidin-2-yloxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442955
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one
CID 126603773
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
2-benzyl-N'-(4-ethoxybenzoyl)benzohydrazide
CID 26187389
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The IUPAC name of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione (CID 175306498) is (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione.
What is the SMILES notation for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The canonical SMILES for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione is CCOc1ccc(Cc2cc(C(=O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
The InChIKey is XLZHBPKVJSHADZ-BMBFPDSCSA-N. The full InChI is InChI=1S/C42H41ClO7/c1-2-47-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)39(46)41(49-28-32-14-8-4-9-15-32)42(50-29-33-16-10-5-11-17-33)40(38(45)26-44)48-27-31-12-6-3-7-13-31/h3-23,25,40-42,44H,2,24,26-29H2,1H3/t40-,41+,42-/m1/s1.
What are the key properties of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione?
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione has a molecular weight of 693.24 g/mol, XLogP of 7.83, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione is sourced from PubChem (CID 175306498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).