(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate

C24H18O4 — CID 1325092

IUPAC(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C24H18O4/c1-16-20-13-12-19(27-23(25)18-10-6-3-7-11-18)15-22(20)28-24(26)21(16)14-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3
InChIKeyCGHUFBKHOGVMGG-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.91
Rot. Bonds4

About (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate

(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate (PubChem CID 1325092) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate.

Molecular Properties

Compound Name(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
PubChem CID1325092
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C24H18O4/c1-16-20-13-12-19(27-23(25)18-10-6-3-7-11-18)15-22(20)28-24(26)21(16)14-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3
InChIKeyCGHUFBKHOGVMGG-UHFFFAOYSA-N
XLogP4.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate
CID 87182805
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1304991
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate?
The IUPAC name of (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate (CID 1325092) is (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate.
What is the SMILES notation for (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate?
The canonical SMILES for (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate is Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12.
What is the InChIKey of (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate?
The InChIKey is CGHUFBKHOGVMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4/c1-16-20-13-12-19(27-23(25)18-10-6-3-7-11-18)15-22(20)28-24(26)21(16)14-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3.
What are the key properties of (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate?
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate has a molecular weight of 370.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate is sourced from PubChem (CID 1325092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).