2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C21H12ClF4NO4 — CID 51036938

IUPAC2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H12ClF4NO4/c22-12-8-11(6-7-13(12)31-9-10-4-2-1-3-5-10)27-20(28)14-15(21(29)30)17(24)19(26)18(25)16(14)23/h1-8H,9H2,(H,27,28)(H,29,30)
InChIKeyUSTGKUXNHNUVQY-UHFFFAOYSA-N
MW453.78 g/mol
LogP5.43
Rot. Bonds6

About 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 51036938) has the molecular formula C21H12ClF4NO4 and a molecular weight of 453.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID51036938
Molecular FormulaC21H12ClF4NO4
Molecular Weight453.78 g/mol
Exact Mass453.04
IUPAC Name2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H12ClF4NO4/c22-12-8-11(6-7-13(12)31-9-10-4-2-1-3-5-10)27-20(28)14-15(21(29)30)17(24)19(26)18(25)16(14)23/h1-8H,9H2,(H,27,28)(H,29,30)
InChIKeyUSTGKUXNHNUVQY-UHFFFAOYSA-N
XLogP5.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
CID 88887329
2-[4-[(6-chloro-2-fluoro-3-phenylmethoxybenzoyl)amino]phenyl]acetic acid
CID 24957188
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyridine-4-carboxamide
CID 156755436
N-(3-chloro-4-fluorophenyl)-3-phenylmethoxybenzamide
CID 1074686
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
N-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137126440
4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
CID 165180001
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
3-(2-amino-2-oxoethoxy)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]benzamide
CID 33065215
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 51036938) is 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is USTGKUXNHNUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4NO4/c22-12-8-11(6-7-13(12)31-9-10-4-2-1-3-5-10)27-20(28)14-15(21(29)30)17(24)19(26)18(25)16(14)23/h1-8H,9H2,(H,27,28)(H,29,30).
What are the key properties of 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 453.78 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 51036938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).