[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate

C23H21ClO5 — CID 7747103

IUPAC[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H21ClO5/c1-27-17-10-7-14(8-11-17)21-22(29-23(26)15-5-3-2-4-6-15)20(25)18-13-16(24)9-12-19(18)28-21/h7-13,15H,2-6H2,1H3
InChIKeyZPOMTJKUBPXEBR-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.61
Rot. Bonds4

About [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate

[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate (PubChem CID 7747103) has the molecular formula C23H21ClO5 and a molecular weight of 412.87 g/mol. Its IUPAC name is [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
PubChem CID7747103
Molecular FormulaC23H21ClO5
Molecular Weight412.87 g/mol
Exact Mass412.11
IUPAC Name[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H21ClO5/c1-27-17-10-7-14(8-11-17)21-22(29-23(26)15-5-3-2-4-6-15)20(25)18-13-16(24)9-12-19(18)28-21/h7-13,15H,2-6H2,1H3
InChIKeyZPOMTJKUBPXEBR-UHFFFAOYSA-N
XLogP5.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-cyclohexylacetamide
CID 21000537
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490
(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
CID 20998224
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4302198
[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 4605840
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 21000551
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 44669858
[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 7747145
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
N-[3-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]acetamide
CID 15512805

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate (CID 7747103) is [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate is COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CCCCC2)cc1.
What is the InChIKey of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate?
The InChIKey is ZPOMTJKUBPXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO5/c1-27-17-10-7-14(8-11-17)21-22(29-23(26)15-5-3-2-4-6-15)20(25)18-13-16(24)9-12-19(18)28-21/h7-13,15H,2-6H2,1H3.
What are the key properties of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate?
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate has a molecular weight of 412.87 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 7747103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).