2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid

C21H21FINO4 — CID 23001773

IUPAC2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc(I)c2O1
InChIInChI=1S/C21H21FINO4/c1-20(2)10-21(3,4)28-17-14(20)8-12(9-16(17)23)24-18(25)11-5-6-13(19(26)27)15(22)7-11/h5-9H,10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeySZGOXDBKUAODNK-UHFFFAOYSA-N
MW497.30 g/mol
LogP5.22
Rot. Bonds3

About 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid

2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid (PubChem CID 23001773) has the molecular formula C21H21FINO4 and a molecular weight of 497.30 g/mol. Its IUPAC name is 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
PubChem CID23001773
Molecular FormulaC21H21FINO4
Molecular Weight497.30 g/mol
Exact Mass497.05
IUPAC Name2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc(I)c2O1
InChIInChI=1S/C21H21FINO4/c1-20(2)10-21(3,4)28-17-14(20)8-12(9-16(17)23)24-18(25)11-5-6-13(19(26)27)15(22)7-11/h5-9H,10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeySZGOXDBKUAODNK-UHFFFAOYSA-N
XLogP5.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 55.22
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

4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
CID 23001782
2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
CID 155748809
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
2-fluoro-4-[(4-hydroxybenzoyl)amino]benzoic acid
CID 107792860
4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid
CID 136552063
2-fluoro-4-[(3-methoxybenzoyl)amino]benzoic acid
CID 103791449
2-[(3-fluoro-4-methylbenzoyl)amino]-5-hydroxybenzoic acid
CID 61405723
4-[(3-aminobenzoyl)amino]-2-fluorobenzoic acid
CID 103869169
3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 159302693
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid (CID 23001773) is 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid is CC1(C)CC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc(I)c2O1.
What is the InChIKey of 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid?
The InChIKey is SZGOXDBKUAODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FINO4/c1-20(2)10-21(3,4)28-17-14(20)8-12(9-16(17)23)24-18(25)11-5-6-13(19(26)27)15(22)7-11/h5-9H,10H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid?
2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid has a molecular weight of 497.30 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 23001773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).