(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate

C24H18O5 — CID 3988486

IUPAC(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
InChIInChI=1S/C24H18O5/c1-27-20-13-7-6-12-18(20)23(25)29-22-17-11-5-8-14-21(17)28-24(26)19(22)15-16-9-3-2-4-10-16/h2-14H,15H2,1H3
InChIKeyFLKOGYALSGBUBG-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.61
Rot. Bonds5

About (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate

(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate (PubChem CID 3988486) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate.

Molecular Properties

Compound Name(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
PubChem CID3988486
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
InChIInChI=1S/C24H18O5/c1-27-20-13-7-6-12-18(20)23(25)29-22-17-11-5-8-14-21(17)28-24(26)19(22)15-16-9-3-2-4-10-16/h2-14H,15H2,1H3
InChIKeyFLKOGYALSGBUBG-UHFFFAOYSA-N
XLogP4.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate?
The IUPAC name of (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate (CID 3988486) is (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate.
What is the SMILES notation for (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate?
The canonical SMILES for (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate is COc1ccccc1C(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12.
What is the InChIKey of (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate?
The InChIKey is FLKOGYALSGBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-27-20-13-7-6-12-18(20)23(25)29-22-17-11-5-8-14-21(17)28-24(26)19(22)15-16-9-3-2-4-10-16/h2-14H,15H2,1H3.
What are the key properties of (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate?
(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate is sourced from PubChem (CID 3988486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).