3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid

C22H19ClO5S — CID 146443522

IUPAC3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4s3)cc2)C1
InChIInChI=1S/C22H19ClO5S/c23-18-3-1-2-17-19(24)12-20(29-21(17)18)13-4-6-15(7-5-13)27-8-9-28-16-10-14(11-16)22(25)26/h1-7,12,14,16H,8-11H2,(H,25,26)
InChIKeyWKZLQSHFWVBZDX-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.84
Rot. Bonds7

About 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 146443522) has the molecular formula C22H19ClO5S and a molecular weight of 430.91 g/mol. Its IUPAC name is 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
PubChem CID146443522
Molecular FormulaC22H19ClO5S
Molecular Weight430.91 g/mol
Exact Mass430.06
IUPAC Name3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4s3)cc2)C1
InChIInChI=1S/C22H19ClO5S/c23-18-3-1-2-17-19(24)12-20(29-21(17)18)13-4-6-15(7-5-13)27-8-9-28-16-10-14(11-16)22(25)26/h1-7,12,14,16H,8-11H2,(H,25,26)
InChIKeyWKZLQSHFWVBZDX-UHFFFAOYSA-N
XLogP4.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate
CID 146443492
2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
CID 54768175
3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 146460554
3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde
CID 146509825
3-(4-chlorophenoxy)cyclobutane-1-carboxylic acid
CID 170716508
8-chloro-2-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid
CID 175749425
6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one
CID 154715568
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
CID 146509837

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 146443522) is 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4s3)cc2)C1.
What is the InChIKey of 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is WKZLQSHFWVBZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO5S/c23-18-3-1-2-17-19(24)12-20(29-21(17)18)13-4-6-15(7-5-13)27-8-9-28-16-10-14(11-16)22(25)26/h1-7,12,14,16H,8-11H2,(H,25,26).
What are the key properties of 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 430.91 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(8-chloro-4-oxothiochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146443522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).