2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid

C22H14ClF3N2O7 — CID 51038446

IUPAC2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCc2cccc(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C22H14ClF3N2O7/c23-18-9-13(27-20(29)17-10-14(28(32)33)5-6-16(17)21(30)31)4-7-19(18)34-11-12-2-1-3-15(8-12)35-22(24,25)26/h1-10H,11H2,(H,27,29)(H,30,31)
InChIKeyTZGSFZBXBUNKJU-UHFFFAOYSA-N
MW510.81 g/mol
LogP5.68
Rot. Bonds8

About 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid

2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 51038446) has the molecular formula C22H14ClF3N2O7 and a molecular weight of 510.81 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
PubChem CID51038446
Molecular FormulaC22H14ClF3N2O7
Molecular Weight510.81 g/mol
Exact Mass510.04
IUPAC Name2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCc2cccc(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C22H14ClF3N2O7/c23-18-9-13(27-20(29)17-10-14(28(32)33)5-6-16(17)21(30)31)4-7-19(18)34-11-12-2-1-3-15(8-12)35-22(24,25)26/h1-10H,11H2,(H,27,29)(H,30,31)
InChIKeyTZGSFZBXBUNKJU-UHFFFAOYSA-N
XLogP5.68
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079239
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
CID 88887329
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-(2-methoxyethoxy)benzamide
CID 72704750
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid (CID 51038446) is 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCc2cccc(OC(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid?
The InChIKey is TZGSFZBXBUNKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O7/c23-18-9-13(27-20(29)17-10-14(28(32)33)5-6-16(17)21(30)31)4-7-19(18)34-11-12-2-1-3-15(8-12)35-22(24,25)26/h1-10H,11H2,(H,27,29)(H,30,31).
What are the key properties of 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid?
2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 510.81 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 51038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).