3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid

C21H17ClO5 — CID 154647295

IUPAC3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C(=O)O)C1
InChIInChI=1S/C21H17ClO5/c1-11-5-6-12(9-18(11)26-14-7-13(8-14)21(24)25)19-10-17(23)15-3-2-4-16(22)20(15)27-19/h2-6,9-10,13-14H,7-8H2,1H3,(H,24,25)
InChIKeyKMNXMHNOQOLTHP-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.66
Rot. Bonds4

About 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid

3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid (PubChem CID 154647295) has the molecular formula C21H17ClO5 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid
PubChem CID154647295
Molecular FormulaC21H17ClO5
Molecular Weight384.82 g/mol
Exact Mass384.08
IUPAC Name3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C(=O)O)C1
InChIInChI=1S/C21H17ClO5/c1-11-5-6-12(9-18(11)26-14-7-13(8-14)21(24)25)19-10-17(23)15-3-2-4-16(22)20(15)27-19/h2-6,9-10,13-14H,7-8H2,1H3,(H,24,25)
InChIKeyKMNXMHNOQOLTHP-UHFFFAOYSA-N
XLogP4.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57379749
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CID 71494876
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CID 118708576
CID 118708576
CID 57436682
CID 57436682
CID 38997316
CID 38997316
CID 164615936
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CID 4368772
CID 4368772

Frequently Asked Questions

What is the IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid (CID 154647295) is 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid is Cc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC1CC(C(=O)O)C1.
What is the InChIKey of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is KMNXMHNOQOLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO5/c1-11-5-6-12(9-18(11)26-14-7-13(8-14)21(24)25)19-10-17(23)15-3-2-4-16(22)20(15)27-19/h2-6,9-10,13-14H,7-8H2,1H3,(H,24,25).
What are the key properties of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid?
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154647295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).