CID 171042274

C19H9Cl2I2NO3 — CID 171042274

IUPAC—
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)[13c]1[13c][13c](I)[13c][13c](I)[13c]1O
InChIInChI=1S/C19H9Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-6,9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
InChIKeyIXMFZRZZJMQKKS-QBPDDYRQSA-N
MW629.95 g/mol
LogP6.55
Rot. Bonds4

About CID 171042274

CID 171042274 (PubChem CID 171042274) has the molecular formula C19H9Cl2I2NO3 and a molecular weight of 629.95 g/mol.

Molecular Properties

Compound NameCID 171042274
PubChem CID171042274
Molecular FormulaC19H9Cl2I2NO3
Molecular Weight629.95 g/mol
Exact Mass628.83
IUPAC Name—
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)[13c]1[13c][13c](I)[13c][13c](I)[13c]1O
InChIInChI=1S/C19H9Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-6,9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
InChIKeyIXMFZRZZJMQKKS-QBPDDYRQSA-N
XLogP6.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.95
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
3,5-dichloro-N-[3-chloro-4-(3,5-dichlorophenoxy)phenyl]-2-hydroxybenzamide
CID 162650090
N-[3-chloro-4-(4-methylphenoxy)phenyl]carbamate
CID 23451831
3-chloro-4-(4-chlorophenoxy)-N-methylaniline
CID 153365322
[4-(2,4-dichlorophenoxy)anilino] acetate
CID 154699813
N-[4-chloro-3-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-dimethylbenzamide
CID 138495135
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 163300797
N-(3-chloro-4-pyridin-4-yloxyphenyl)-3-fluoropyridine-4-carboxamide
CID 122142167
1-chloro-4-(4-chlorophenoxy)benzene;1-[5-chloro-2-(4-chlorophenoxy)phenyl]ethanone;1-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]ethanone;2,4-dichloro-1-(4-chlorophenoxy)benzene;methane
CID 160666501
1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea
CID 71835040

Frequently Asked Questions

What is the IUPAC name of CID 171042274?
The IUPAC name of CID 171042274 (CID 171042274) is not available.
What is the SMILES notation for CID 171042274?
The canonical SMILES for CID 171042274 is O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)[13c]1[13c][13c](I)[13c][13c](I)[13c]1O.
What is the InChIKey of CID 171042274?
The InChIKey is IXMFZRZZJMQKKS-QBPDDYRQSA-N. The full InChI is InChI=1S/C19H9Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-6,9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1.
What are the key properties of CID 171042274?
CID 171042274 has a molecular weight of 629.95 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042274 is sourced from PubChem (CID 171042274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).