3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid

C15H11F2IN2O3 — CID 162359613

IUPAC3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
SMILES[H]/N=C(\I)c1cc(C(=O)O)ccc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C15H11F2IN2O3/c16-15(17)23-10-3-1-2-9(7-10)20-12-5-4-8(14(21)22)6-11(12)13(18)19/h1-7,15,19-20H,(H,21,22)/b19-13-
InChIKeyNOYAYWNPLZGRDE-UYRXBGFRSA-N
MW432.16 g/mol
LogP4.49
Rot. Bonds6

About 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid

3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid (PubChem CID 162359613) has the molecular formula C15H11F2IN2O3 and a molecular weight of 432.16 g/mol. Its IUPAC name is 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid.

Molecular Properties

Compound Name3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
PubChem CID162359613
Molecular FormulaC15H11F2IN2O3
Molecular Weight432.16 g/mol
Exact Mass431.98
IUPAC Name3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
SMILES[H]/N=C(\I)c1cc(C(=O)O)ccc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C15H11F2IN2O3/c16-15(17)23-10-3-1-2-9(7-10)20-12-5-4-8(14(21)22)6-11(12)13(18)19/h1-7,15,19-20H,(H,21,22)/b19-13-
InChIKeyNOYAYWNPLZGRDE-UYRXBGFRSA-N
XLogP4.49
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
4-(3-ethoxyanilino)-3-methylbenzoic acid
CID 63212509
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446
N-[3-(difluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742418
3-anilino-4-anilinooxycarbonylbenzoic acid
CID 174601802
3-fluoro-4-(3-methoxyanilino)benzenecarboximidamide
CID 82240745

Frequently Asked Questions

What is the IUPAC name of 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid?
The IUPAC name of 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid (CID 162359613) is 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid.
What is the SMILES notation for 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid?
The canonical SMILES for 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid is [H]/N=C(\I)c1cc(C(=O)O)ccc1Nc1cccc(OC(F)F)c1.
What is the InChIKey of 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid?
The InChIKey is NOYAYWNPLZGRDE-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H11F2IN2O3/c16-15(17)23-10-3-1-2-9(7-10)20-12-5-4-8(14(21)22)6-11(12)13(18)19/h1-7,15,19-20H,(H,21,22)/b19-13-.
What are the key properties of 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid?
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid has a molecular weight of 432.16 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid is sourced from PubChem (CID 162359613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).