CID 46930705

C33H30FeNO3P+2 — CID 46930705

IUPAC—
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C17H14P.C16H16NO3.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-20-16(19)14(11-12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-13;/h1-14H;2-10,14H,11H2,1H3,(H,17,18);/q;;+2/t;14-;/m.1./s1
InChIKeyYCZFRJSQCYIWNC-ACDBXBHQSA-N
MW575.43 g/mol
LogP4.77
Rot. Bonds8

About CID 46930705

CID 46930705 (PubChem CID 46930705) has the molecular formula C33H30FeNO3P+2 and a molecular weight of 575.43 g/mol.

Molecular Properties

Compound NameCID 46930705
PubChem CID46930705
Molecular FormulaC33H30FeNO3P+2
Molecular Weight575.43 g/mol
Exact Mass575.13
IUPAC Name—
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C17H14P.C16H16NO3.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-20-16(19)14(11-12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-13;/h1-14H;2-10,14H,11H2,1H3,(H,17,18);/q;;+2/t;14-;/m.1./s1
InChIKeyYCZFRJSQCYIWNC-ACDBXBHQSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 25233724
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(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
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CID 146266901
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
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CID 10663892
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
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Frequently Asked Questions

What is the IUPAC name of CID 46930705?
The IUPAC name of CID 46930705 (CID 46930705) is not available.
What is the SMILES notation for CID 46930705?
The canonical SMILES for CID 46930705 is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].
What is the InChIKey of CID 46930705?
The InChIKey is YCZFRJSQCYIWNC-ACDBXBHQSA-N. The full InChI is InChI=1S/C17H14P.C16H16NO3.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-20-16(19)14(11-12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-13;/h1-14H;2-10,14H,11H2,1H3,(H,17,18);/q;;+2/t;14-;/m.1./s1.
What are the key properties of CID 46930705?
CID 46930705 has a molecular weight of 575.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46930705 is sourced from PubChem (CID 46930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).