7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid

C24H17F2NO4 — CID 71667690

IUPAC7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2oc1=O
InChIInChI=1S/C24H17F2NO4/c25-18-6-1-15(2-7-18)13-27(14-16-3-8-19(26)9-4-16)20-10-5-17-11-21(23(28)29)24(30)31-22(17)12-20/h1-12H,13-14H2,(H,28,29)
InChIKeyQIMUJZXUWHPQCH-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.98
Rot. Bonds6

About 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid

7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid (PubChem CID 71667690) has the molecular formula C24H17F2NO4 and a molecular weight of 421.40 g/mol. Its IUPAC name is 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid
PubChem CID71667690
Molecular FormulaC24H17F2NO4
Molecular Weight421.40 g/mol
Exact Mass421.11
IUPAC Name7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2oc1=O
InChIInChI=1S/C24H17F2NO4/c25-18-6-1-15(2-7-18)13-27(14-16-3-8-19(26)9-4-16)20-10-5-17-11-21(23(28)29)24(30)31-22(17)12-20/h1-12H,13-14H2,(H,28,29)
InChIKeyQIMUJZXUWHPQCH-UHFFFAOYSA-N
XLogP4.98
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid (CID 71667690) is 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2oc1=O.
What is the InChIKey of 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is QIMUJZXUWHPQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4/c25-18-6-1-15(2-7-18)13-27(14-16-3-8-19(26)9-4-16)20-10-5-17-11-21(23(28)29)24(30)31-22(17)12-20/h1-12H,13-14H2,(H,28,29).
What are the key properties of 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid?
7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid has a molecular weight of 421.40 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 71667690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).