(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one

C24H29NO2 — CID 50917564

IUPAC(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one
SMILESCCCCCCCCN/C=C1\C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-3-4-5-6-12-17-25-18-21-23(26)20-15-10-11-16-22(20)27-24(21)19-13-8-7-9-14-19/h7-11,13-16,18,24-25H,2-6,12,17H2,1H3/b21-18+
InChIKeyDLFXVOONTUMVRT-DYTRJAOYSA-N
MW363.50 g/mol
LogP5.84
Rot. Bonds9

About (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one

(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one (PubChem CID 50917564) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one
PubChem CID50917564
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one
SMILESCCCCCCCCN/C=C1\C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-3-4-5-6-12-17-25-18-21-23(26)20-15-10-11-16-22(20)27-24(21)19-13-8-7-9-14-19/h7-11,13-16,18,24-25H,2-6,12,17H2,1H3/b21-18+
InChIKeyDLFXVOONTUMVRT-DYTRJAOYSA-N
XLogP5.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3Z)-3-[(naphthalen-1-ylmethylamino)methylidene]-2-(4-phenylphenyl)chromen-4-one
CID 102204810
3-[(4-fluorophenyl)methylidene]-2-phenylchromen-4-one
CID 2802336
(2S,3Z)-3-(furan-2-ylmethylidene)-2-phenylchromen-4-one
CID 838807
2-phenyl-3-[(4-propan-2-ylphenyl)methylidene]chromen-4-one
CID 2802342
(2R,3Z)-2-phenyl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 2101188
(2S,3Z)-3-(1H-indol-3-ylmethylidene)-2-phenylchromen-4-one
CID 6977120
3-[(3-methoxyphenyl)methylidene]-2-phenylchromen-4-one
CID 2728586
(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
CID 6977118
(2S,3E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylchromen-4-one
CID 7998178
(2R,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
CID 6977119
(2R)-2-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
CID 7036488
2-phenyl-2,3-dihydrochromen-4-one;1-phenylheptylbenzene
CID 175180869

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one?
The IUPAC name of (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one (CID 50917564) is (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one.
What is the SMILES notation for (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one?
The canonical SMILES for (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one is CCCCCCCCN/C=C1\C(=O)c2ccccc2OC1c1ccccc1.
What is the InChIKey of (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one?
The InChIKey is DLFXVOONTUMVRT-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-2-3-4-5-6-12-17-25-18-21-23(26)20-15-10-11-16-22(20)27-24(21)19-13-8-7-9-14-19/h7-11,13-16,18,24-25H,2-6,12,17H2,1H3/b21-18+.
What are the key properties of (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one?
(3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one has a molecular weight of 363.50 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(octylamino)methylidene]-2-phenylchromen-4-one is sourced from PubChem (CID 50917564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).