2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one

C24H15ClFNO3 — CID 18887657

IUPAC2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c2oc(NCc3ccccc3)c(-c3c(F)cccc3Cl)c12
InChIInChI=1S/C24H15ClFNO3/c25-16-10-6-11-17(26)19(16)20-21-22(15-9-4-5-12-18(15)29-24(21)28)30-23(20)27-13-14-7-2-1-3-8-14/h1-12,27H,13H2
InChIKeyTUQKRVDSAVMCPI-UHFFFAOYSA-N
MW419.84 g/mol
LogP6.61
Rot. Bonds4

About 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one

2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one (PubChem CID 18887657) has the molecular formula C24H15ClFNO3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one
PubChem CID18887657
Molecular FormulaC24H15ClFNO3
Molecular Weight419.84 g/mol
Exact Mass419.07
IUPAC Name2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c2oc(NCc3ccccc3)c(-c3c(F)cccc3Cl)c12
InChIInChI=1S/C24H15ClFNO3/c25-16-10-6-11-17(26)19(16)20-21-22(15-9-4-5-12-18(15)29-24(21)28)30-23(20)27-13-14-7-2-1-3-8-14/h1-12,27H,13H2
InChIKeyTUQKRVDSAVMCPI-UHFFFAOYSA-N
XLogP6.61
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 56.61
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 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one (CID 18887657) is 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one is O=c1oc2ccccc2c2oc(NCc3ccccc3)c(-c3c(F)cccc3Cl)c12.
What is the InChIKey of 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one?
The InChIKey is TUQKRVDSAVMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFNO3/c25-16-10-6-11-17(26)19(16)20-21-22(15-9-4-5-12-18(15)29-24(21)28)30-23(20)27-13-14-7-2-1-3-8-14/h1-12,27H,13H2.
What are the key properties of 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one?
2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one has a molecular weight of 419.84 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(2-chloro-6-fluorophenyl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 18887657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).