CID 53376738

C29H29FeNO+2 — CID 53376738

IUPAC—
SMILESCCC(=O)Nc1ccc(/C(=C(/CC)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H24NO.C5H5.Fe/c1-3-22(18-10-8-9-11-18)24(19-12-6-5-7-13-19)20-14-16-21(17-15-20)25-23(26)4-2;1-2-4-5-3-1;/h5-17H,3-4H2,1-2H3,(H,25,26);1-5H;/q;;+2/b24-22-;;
InChIKeyGSGJGJCNFMVQCM-PYMCRZDISA-N
MW463.40 g/mol
LogP6.67
Rot. Bonds6

About CID 53376738

CID 53376738 (PubChem CID 53376738) has the molecular formula C29H29FeNO+2 and a molecular weight of 463.40 g/mol.

Molecular Properties

Compound NameCID 53376738
PubChem CID53376738
Molecular FormulaC29H29FeNO+2
Molecular Weight463.40 g/mol
Exact Mass463.16
IUPAC Name—
SMILESCCC(=O)Nc1ccc(/C(=C(/CC)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H24NO.C5H5.Fe/c1-3-22(18-10-8-9-11-18)24(19-12-6-5-7-13-19)20-14-16-21(17-15-20)25-23(26)4-2;1-2-4-5-3-1;/h5-17H,3-4H2,1-2H3,(H,25,26);1-5H;/q;;+2/b24-22-;;
InChIKeyGSGJGJCNFMVQCM-PYMCRZDISA-N
XLogP6.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 53376738 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 53376739
CID 53376739
CID 73212894
CID 73212894
ethane;methane;N-phenylpropanamide
CID 159778408
S-methyl 4-(propanoylamino)benzenecarbothioate
CID 142069454
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
4-(propanoylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062260
N-[4-[(E)-2-(4-hydroxyphenyl)-1-phenylbut-1-enyl]phenyl]-2-methylpropanamide
CID 127048581
N-[4-(2-chloroacetyl)phenyl]propanamide
CID 3429836
CID 24881342
CID 24881342
3-benzamido-4-methyl-N-[4-(propanoylamino)phenyl]benzamide
CID 55788298
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
4-phenyl-N-[4-[2-(propanoylamino)ethylcarbamoyl]phenyl]benzamide
CID 121062289

Frequently Asked Questions

What is the IUPAC name of CID 53376738?
The IUPAC name of CID 53376738 (CID 53376738) is not available.
What is the SMILES notation for CID 53376738?
The canonical SMILES for CID 53376738 is CCC(=O)Nc1ccc(/C(=C(/CC)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53376738?
The InChIKey is GSGJGJCNFMVQCM-PYMCRZDISA-N. The full InChI is InChI=1S/C24H24NO.C5H5.Fe/c1-3-22(18-10-8-9-11-18)24(19-12-6-5-7-13-19)20-14-16-21(17-15-20)25-23(26)4-2;1-2-4-5-3-1;/h5-17H,3-4H2,1-2H3,(H,25,26);1-5H;/q;;+2/b24-22-;;.
What are the key properties of CID 53376738?
CID 53376738 has a molecular weight of 463.40 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53376738 is sourced from PubChem (CID 53376738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).