CID 155701604

C23H27BClF3INO3 — CID 155701604

IUPAC—
SMILESCC.O=C(NC1CCCC(O)C1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.[B]I
InChIInChI=1S/C21H21ClF3NO3.C2H6.BI/c22-18-10-15(21(23,24)25)7-8-19(18)29-12-13-3-1-4-14(9-13)20(28)26-16-5-2-6-17(27)11-16;2*1-2/h1,3-4,7-10,16-17,27H,2,5-6,11-12H2,(H,26,28);1-2H3;
InChIKeyXDHNUBFCTUPMNC-UHFFFAOYSA-N
MW595.64 g/mol
LogP6.50
Rot. Bonds5

About CID 155701604

CID 155701604 (PubChem CID 155701604) has the molecular formula C23H27BClF3INO3 and a molecular weight of 595.64 g/mol.

Molecular Properties

Compound NameCID 155701604
PubChem CID155701604
Molecular FormulaC23H27BClF3INO3
Molecular Weight595.64 g/mol
Exact Mass595.08
IUPAC Name—
SMILESCC.O=C(NC1CCCC(O)C1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.[B]I
InChIInChI=1S/C21H21ClF3NO3.C2H6.BI/c22-18-10-15(21(23,24)25)7-8-19(18)29-12-13-3-1-4-14(9-13)20(28)26-16-5-2-6-17(27)11-16;2*1-2/h1,3-4,7-10,16-17,27H,2,5-6,11-12H2,(H,26,28);1-2H3;
InChIKeyXDHNUBFCTUPMNC-UHFFFAOYSA-N
XLogP6.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
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(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
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3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
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3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
2-chloro-1-[(3-ethenylphenyl)methoxy]-4-(trifluoromethyl)benzene
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N-(3-hydroxycyclohexyl)-2-(3-methylphenyl)acetamide
CID 71786211

Frequently Asked Questions

What is the IUPAC name of CID 155701604?
The IUPAC name of CID 155701604 (CID 155701604) is not available.
What is the SMILES notation for CID 155701604?
The canonical SMILES for CID 155701604 is CC.O=C(NC1CCCC(O)C1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.[B]I.
What is the InChIKey of CID 155701604?
The InChIKey is XDHNUBFCTUPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3.C2H6.BI/c22-18-10-15(21(23,24)25)7-8-19(18)29-12-13-3-1-4-14(9-13)20(28)26-16-5-2-6-17(27)11-16;2*1-2/h1,3-4,7-10,16-17,27H,2,5-6,11-12H2,(H,26,28);1-2H3;.
What are the key properties of CID 155701604?
CID 155701604 has a molecular weight of 595.64 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155701604 is sourced from PubChem (CID 155701604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).