1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone

C23H28Cl2O5 — CID 19777422

IUPAC1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCCCCc2c(O)c(O)cc(Cl)c2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28Cl2O5/c1-3-8-16-20(11-10-15(14(2)26)22(16)28)30-12-7-5-4-6-9-17-21(25)18(24)13-19(27)23(17)29/h10-11,13,27-29H,3-9,12H2,1-2H3
InChIKeyUTYUKJISXQLQNT-UHFFFAOYSA-N
MW455.38 g/mol
LogP6.45
Rot. Bonds11

About 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 19777422) has the molecular formula C23H28Cl2O5 and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID19777422
Molecular FormulaC23H28Cl2O5
Molecular Weight455.38 g/mol
Exact Mass454.13
IUPAC Name1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCCCCc2c(O)c(O)cc(Cl)c2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28Cl2O5/c1-3-8-16-20(11-10-15(14(2)26)22(16)28)30-12-7-5-4-6-9-17-21(25)18(24)13-19(27)23(17)29/h10-11,13,27-29H,3-9,12H2,1-2H3
InChIKeyUTYUKJISXQLQNT-UHFFFAOYSA-N
XLogP6.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
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
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 19777422) is 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCCCCCCc2c(O)c(O)cc(Cl)c2Cl)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is UTYUKJISXQLQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2O5/c1-3-8-16-20(11-10-15(14(2)26)22(16)28)30-12-7-5-4-6-9-17-21(25)18(24)13-19(27)23(17)29/h10-11,13,27-29H,3-9,12H2,1-2H3.
What are the key properties of 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 455.38 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 19777422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).