[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate

C23H21ClO5 — CID 2911620

IUPAC[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIInChI=1S/C23H21ClO5/c1-27-16-9-7-14(8-10-16)17-12-22(25)28-20-13-21(19(24)11-18(17)20)29-23(26)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3
InChIKeyFNFNFGHMBJQGJY-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.61
Rot. Bonds4

About [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate

[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate (PubChem CID 2911620) has the molecular formula C23H21ClO5 and a molecular weight of 412.87 g/mol. Its IUPAC name is [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
PubChem CID2911620
Molecular FormulaC23H21ClO5
Molecular Weight412.87 g/mol
Exact Mass412.11
IUPAC Name[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIInChI=1S/C23H21ClO5/c1-27-16-9-7-14(8-10-16)17-12-22(25)28-20-13-21(19(24)11-18(17)20)29-23(26)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3
InChIKeyFNFNFGHMBJQGJY-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate (CID 2911620) is [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate is COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1.
What is the InChIKey of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The InChIKey is FNFNFGHMBJQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO5/c1-27-16-9-7-14(8-10-16)17-12-22(25)28-20-13-21(19(24)11-18(17)20)29-23(26)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3.
What are the key properties of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-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-4-(4-methoxyphenyl)-2-oxochromen-7-yl] cyclohexanecarboxylate is sourced from PubChem (CID 2911620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).