(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione

C34H33ClO5 — CID 144747125

IUPAC(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione
SMILESCc1ccc(Cc2cc(C(=O)CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C34H33ClO5/c1-24-12-14-25(15-13-24)18-29-19-28(16-17-30(29)35)31(37)20-33(39-22-26-8-4-2-5-9-26)34(32(38)21-36)40-23-27-10-6-3-7-11-27/h2-17,19,33-34,36H,18,20-23H2,1H3/t33?,34-/m1/s1
InChIKeyCNQRFUZKROIGJO-MUADHRSZSA-N
MW557.09 g/mol
LogP6.54
Rot. Bonds14

About (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione

(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione (PubChem CID 144747125) has the molecular formula C34H33ClO5 and a molecular weight of 557.09 g/mol. Its IUPAC name is (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione.

Molecular Properties

Compound Name(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione
PubChem CID144747125
Molecular FormulaC34H33ClO5
Molecular Weight557.09 g/mol
Exact Mass556.20
IUPAC Name(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione
SMILESCc1ccc(Cc2cc(C(=O)CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C34H33ClO5/c1-24-12-14-25(15-13-24)18-29-19-28(16-17-30(29)35)31(37)20-33(39-22-26-8-4-2-5-9-26)34(32(38)21-36)40-23-27-10-6-3-7-11-27/h2-17,19,33-34,36H,18,20-23H2,1H3/t33?,34-/m1/s1
InChIKeyCNQRFUZKROIGJO-MUADHRSZSA-N
XLogP6.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione?
The IUPAC name of (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione (CID 144747125) is (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione.
What is the SMILES notation for (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione?
The canonical SMILES for (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione is Cc1ccc(Cc2cc(C(=O)CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(=O)CO)ccc2Cl)cc1.
What is the InChIKey of (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione?
The InChIKey is CNQRFUZKROIGJO-MUADHRSZSA-N. The full InChI is InChI=1S/C34H33ClO5/c1-24-12-14-25(15-13-24)18-29-19-28(16-17-30(29)35)31(37)20-33(39-22-26-8-4-2-5-9-26)34(32(38)21-36)40-23-27-10-6-3-7-11-27/h2-17,19,33-34,36H,18,20-23H2,1H3/t33?,34-/m1/s1.
What are the key properties of (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione?
(4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione has a molecular weight of 557.09 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-6-hydroxy-3,4-bis(phenylmethoxy)hexane-1,5-dione is sourced from PubChem (CID 144747125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).