methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate

C23H27ClO6 — CID 54514191

IUPACmethyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate
SMILESCCCc1c(OCC(C)Oc2ccc(CC(=O)OC)cc2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C23H27ClO6/c1-5-6-18-20(10-8-17(15(3)25)23(18)27)29-13-14(2)30-21-9-7-16(11-19(21)24)12-22(26)28-4/h7-11,14,27H,5-6,12-13H2,1-4H3
InChIKeyYLGGNWQEZXJXDQ-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.76
Rot. Bonds10

About methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate

methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate (PubChem CID 54514191) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate
PubChem CID54514191
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Namemethyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate
SMILESCCCc1c(OCC(C)Oc2ccc(CC(=O)OC)cc2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C23H27ClO6/c1-5-6-18-20(10-8-17(15(3)25)23(18)27)29-13-14(2)30-21-9-7-16(11-19(21)24)12-22(26)28-4/h7-11,14,27H,5-6,12-13H2,1-4H3
InChIKeyYLGGNWQEZXJXDQ-UHFFFAOYSA-N
XLogP4.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
N-[2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-3-fluorophenyl]ethyl]methanesulfonamide
CID 14425693
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenyl)-2-hydroxypropoxy]-4-chloro-2-methylphenyl]-1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxamide;1-[4-[3-(5-amino-2-chloro-4-methylphenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 88596736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate?
The IUPAC name of methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate (CID 54514191) is methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate is CCCc1c(OCC(C)Oc2ccc(CC(=O)OC)cc2Cl)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate?
The InChIKey is YLGGNWQEZXJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-5-6-18-20(10-8-17(15(3)25)23(18)27)29-13-14(2)30-21-9-7-16(11-19(21)24)12-22(26)28-4/h7-11,14,27H,5-6,12-13H2,1-4H3.
What are the key properties of methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate?
methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate has a molecular weight of 434.92 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate is sourced from PubChem (CID 54514191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).