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

C25H23NO3 — CID 54688501

IUPAC3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3/c27-24-21-14-7-8-16-23(21)29-25(28)22(24)15-9-17-26(20-12-5-2-6-13-20)18-19-10-3-1-4-11-19/h1-8,10-14,16,27H,9,15,17-18H2
InChIKeyZMFRGKSKAUYBMV-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.14
Rot. Bonds7

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

3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one (PubChem CID 54688501) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one
PubChem CID54688501
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3/c27-24-21-14-7-8-16-23(21)29-25(28)22(24)15-9-17-26(20-12-5-2-6-13-20)18-19-10-3-1-4-11-19/h1-8,10-14,16,27H,9,15,17-18H2
InChIKeyZMFRGKSKAUYBMV-UHFFFAOYSA-N
XLogP5.14
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.14
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

7-(Diethylamino)-4-hydroxy-2H-1-benzopyran-2-one
CID 54680650
3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
7-(N-benzyl-N-methylamino)-2-oxo-2H-chromene-3-carboxylic acid
CID 72696735
3-{(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl}-4-hydroxy-2H-chromen-2-one
CID 54707106
6-(4-Phenyl-piperazin-1-ylmethyl)-chromen-2-one
CID 10781960
7-(Diethylamino)-3-[7-(diethylamino)-2-oxochromen-3-yl]chromen-2-one
CID 17255947
7-(Dipropylamino)-2-oxochromene-3-carboxylic acid
CID 71667685
7-[Bis(prop-2-enyl)amino]-2-oxochromene-3-carboxylic acid
CID 71667686
7-(Dibenzylamino)-2-oxochromene-3-carboxylic acid
CID 71667688
7-(Diethylamino)-3-phenyl-2H-chromen-2-one
CID 688943
2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-oxo-3-phenyl-2-propen-1-yl)-
CID 8180963
2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-oxo-3-phenyl-2-propenyl)-
CID 54500837

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one (CID 54688501) is 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1CCCN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one?
The InChIKey is ZMFRGKSKAUYBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-24-21-14-7-8-16-23(21)29-25(28)22(24)15-9-17-26(20-12-5-2-6-13-20)18-19-10-3-1-4-11-19/h1-8,10-14,16,27H,9,15,17-18H2.
What are the key properties of 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one?
3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one has a molecular weight of 385.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-benzylanilino)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54688501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).