1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid

C27H28Cl2O7 — CID 174198239

IUPAC1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(OCCOC2CC(C(=O)O)(C(C)(C)C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C27H28Cl2O7/c1-26(2,3)27(25(31)32)13-15(14-27)34-8-9-35-23-10-17(21(33-4)11-19(23)29)22-12-20(30)16-6-5-7-18(28)24(16)36-22/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,31,32)
InChIKeyXLLUEFRSAFYVLK-UHFFFAOYSA-N
MW535.42 g/mol
LogP6.45
Rot. Bonds8

About 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid

1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 174198239) has the molecular formula C27H28Cl2O7 and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
PubChem CID174198239
Molecular FormulaC27H28Cl2O7
Molecular Weight535.42 g/mol
Exact Mass534.12
IUPAC Name1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(OCCOC2CC(C(=O)O)(C(C)(C)C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C27H28Cl2O7/c1-26(2,3)27(25(31)32)13-15(14-27)34-8-9-35-23-10-17(21(33-4)11-19(23)29)22-12-20(30)16-6-5-7-18(28)24(16)36-22/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,31,32)
InChIKeyXLLUEFRSAFYVLK-UHFFFAOYSA-N
XLogP6.45
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.42
LogP ≤ 56.45
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-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 146460258
methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate
CID 146443492

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 174198239) is 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is COc1cc(Cl)c(OCCOC2CC(C(=O)O)(C(C)(C)C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is XLLUEFRSAFYVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2O7/c1-26(2,3)27(25(31)32)13-15(14-27)34-8-9-35-23-10-17(21(33-4)11-19(23)29)22-12-20(30)16-6-5-7-18(28)24(16)36-22/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,31,32).
What are the key properties of 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 535.42 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 174198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).