[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate

C24H15F3O5 — CID 2044468

IUPAC[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc3c2)c1
InChIInChI=1S/C24H15F3O5/c1-30-16-9-5-8-15(12-16)23(29)31-17-10-11-18-19(13-17)32-22(24(25,26)27)20(21(18)28)14-6-3-2-4-7-14/h2-13H,1H3
InChIKeyAQSPCSWKMVLPNQ-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.71
Rot. Bonds4

About [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate

[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate (PubChem CID 2044468) has the molecular formula C24H15F3O5 and a molecular weight of 440.37 g/mol. Its IUPAC name is [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
PubChem CID2044468
Molecular FormulaC24H15F3O5
Molecular Weight440.37 g/mol
Exact Mass440.09
IUPAC Name[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc3c2)c1
InChIInChI=1S/C24H15F3O5/c1-30-16-9-5-8-15(12-16)23(29)31-17-10-11-18-19(13-17)32-22(24(25,26)27)20(21(18)28)14-6-3-2-4-7-14/h2-13H,1H3
InChIKeyAQSPCSWKMVLPNQ-UHFFFAOYSA-N
XLogP5.71
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate (CID 2044468) is [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc3c2)c1.
What is the InChIKey of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate?
The InChIKey is AQSPCSWKMVLPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3O5/c1-30-16-9-5-8-15(12-16)23(29)31-17-10-11-18-19(13-17)32-22(24(25,26)27)20(21(18)28)14-6-3-2-4-7-14/h2-13H,1H3.
What are the key properties of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate?
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate has a molecular weight of 440.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 2044468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).