(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one

C16H13NO2 — CID 52937826

IUPAC(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one
SMILESNc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10,17H2/b12-9+
InChIKeyKHKFPXNSDIXZPI-FMIVXFBMSA-N
MW251.29 g/mol
LogP2.93
Rot. Bonds1

About (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one

(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one (PubChem CID 52937826) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one
PubChem CID52937826
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one
SMILESNc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10,17H2/b12-9+
InChIKeyKHKFPXNSDIXZPI-FMIVXFBMSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one
CID 4713
2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
3-(4-aminophenyl)-2H-chromen-2-one
CID 310860
6-Amino-3-phenyl-2H-chromen-2-one
CID 617017
2-(3-Nitrophenyl)-4h-chromen-4-one
CID 252248
2-[4-(Dimethylamino)phenyl]-4h-Chromen-4-One
CID 1241435
6-Iodo-4'-dimethyaminoflavone
CID 11574659
6-Iodo-4'-methylaminoflavone
CID 11632242
3-(4-Amino-2-methoxyphenyl)-2H-1-benzopyran-2-one
CID 736324
2,7-diamino-9H-xanthen-9-one
CID 2770072
6-Aminoflavone
CID 16217320
6-amino-4H-chromen-4-one
CID 19438826

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one (CID 52937826) is (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one is Nc1ccc(/C=C2\COc3ccccc3C2=O)cc1.
What is the InChIKey of (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one?
The InChIKey is KHKFPXNSDIXZPI-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H13NO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10,17H2/b12-9+.
What are the key properties of (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one?
(3E)-3-[(4-aminophenyl)methylidene]chromen-4-one has a molecular weight of 251.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-aminophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 52937826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).