1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate

C26H23ClO4 — CID 91688827

IUPAC1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C26H23ClO4/c27-22-6-5-19(11-20(22)21-10-18-3-1-2-4-23(18)30-25(21)29)24(28)31-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10-11,15-17H,7-9,12-14H2
InChIKeyCTHGCGCPVYOFED-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.24
Rot. Bonds3

About 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate

1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate (PubChem CID 91688827) has the molecular formula C26H23ClO4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate.

Molecular Properties

Compound Name1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate
PubChem CID91688827
Molecular FormulaC26H23ClO4
Molecular Weight434.92 g/mol
Exact Mass434.13
IUPAC Name1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C26H23ClO4/c27-22-6-5-19(11-20(22)21-10-18-3-1-2-4-23(18)30-25(21)29)24(28)31-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10-11,15-17H,7-9,12-14H2
InChIKeyCTHGCGCPVYOFED-UHFFFAOYSA-N
XLogP6.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate?
The IUPAC name of 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate (CID 91688827) is 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate.
What is the SMILES notation for 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate?
The canonical SMILES for 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate is O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate?
The InChIKey is CTHGCGCPVYOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO4/c27-22-6-5-19(11-20(22)21-10-18-3-1-2-4-23(18)30-25(21)29)24(28)31-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10-11,15-17H,7-9,12-14H2.
What are the key properties of 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate?
1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate has a molecular weight of 434.92 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-chloro-3-(2-oxochromen-3-yl)benzoate is sourced from PubChem (CID 91688827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).