methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate

C23H28O6 — CID 10620999

IUPACmethyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1c(OCCCOc2ccc(CC(=O)OC)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28O6/c1-4-6-20-21(12-11-19(16(2)24)23(20)26)29-14-5-13-28-18-9-7-17(8-10-18)15-22(25)27-3/h7-12,26H,4-6,13-15H2,1-3H3
InChIKeyQKFJCAXAYSXVEU-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.11
Rot. Bonds11

About methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate

methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate (PubChem CID 10620999) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
PubChem CID10620999
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Namemethyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1c(OCCCOc2ccc(CC(=O)OC)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28O6/c1-4-6-20-21(12-11-19(16(2)24)23(20)26)29-14-5-13-28-18-9-7-17(8-10-18)15-22(25)27-3/h7-12,26H,4-6,13-15H2,1-3H3
InChIKeyQKFJCAXAYSXVEU-UHFFFAOYSA-N
XLogP4.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate
CID 54514191
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate (CID 10620999) is methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate is CCCc1c(OCCCOc2ccc(CC(=O)OC)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate?
The InChIKey is QKFJCAXAYSXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-6-20-21(12-11-19(16(2)24)23(20)26)29-14-5-13-28-18-9-7-17(8-10-18)15-22(25)27-3/h7-12,26H,4-6,13-15H2,1-3H3.
What are the key properties of methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate?
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate has a molecular weight of 400.47 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate is sourced from PubChem (CID 10620999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).