3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one

C24H20FNO3 — CID 54688500

IUPAC3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCN(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H20FNO3/c25-17-12-14-19(15-13-17)26(18-7-2-1-3-8-18)16-6-10-21-23(27)20-9-4-5-11-22(20)29-24(21)28/h1-5,7-9,11-15,27H,6,10,16H2
InChIKeyIBXYGSVWJCTCJC-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.41
Rot. Bonds6

About 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one

3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one (PubChem CID 54688500) has the molecular formula C24H20FNO3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one
PubChem CID54688500
Molecular FormulaC24H20FNO3
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCN(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H20FNO3/c25-17-12-14-19(15-13-17)26(18-7-2-1-3-8-18)16-6-10-21-23(27)20-9-4-5-11-22(20)29-24(21)28/h1-5,7-9,11-15,27H,6,10,16H2
InChIKeyIBXYGSVWJCTCJC-UHFFFAOYSA-N
XLogP5.41
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
3-{(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl}-4-hydroxy-2H-chromen-2-one
CID 54707106
7-(Dibenzylamino)-2-oxochromene-3-carboxylic acid
CID 71667688
4-[(4-fluorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681795
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
3-[[4-[(4-Fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid
CID 155520333
3-[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid
CID 155531716
3-(Hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
CID 134145628
7-[Bis[(4-fluorophenyl)methyl]amino]-2-oxochromene-3-carboxylic acid
CID 71667690
3-{3-[benzyl(phenyl)amino]propyl}-4-hydroxy-2H-chromen-2-one
CID 54688501
2-[4-[Benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
CID 70691113
4-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 155524892

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one (CID 54688500) is 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1CCCN(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one?
The InChIKey is IBXYGSVWJCTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3/c25-17-12-14-19(15-13-17)26(18-7-2-1-3-8-18)16-6-10-21-23(27)20-9-4-5-11-22(20)29-24(21)28/h1-5,7-9,11-15,27H,6,10,16H2.
What are the key properties of 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one?
3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one has a molecular weight of 389.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-(4-fluorophenyl)anilino)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54688500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).