2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid

C22H24FNO4 — CID 155748809

IUPAC2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
SMILESCc1cc2c(cc1NC(=O)c1ccc(C(=O)O)c(F)c1)C(C)(C)COC2(C)C
InChIInChI=1S/C22H24FNO4/c1-12-8-16-15(21(2,3)11-28-22(16,4)5)10-18(12)24-19(25)13-6-7-14(20(26)27)17(23)9-13/h6-10H,11H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyTYFULZGDTKIIDR-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.63
Rot. Bonds3

About 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid

2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid (PubChem CID 155748809) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
PubChem CID155748809
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
SMILESCc1cc2c(cc1NC(=O)c1ccc(C(=O)O)c(F)c1)C(C)(C)COC2(C)C
InChIInChI=1S/C22H24FNO4/c1-12-8-16-15(21(2,3)11-28-22(16,4)5)10-18(12)24-19(25)13-6-7-14(20(26)27)17(23)9-13/h6-10H,11H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyTYFULZGDTKIIDR-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid with MolForge

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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-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
CID 23001773
ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 15463178
2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid
CID 135251133
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 63188517
2-[(3-fluoro-4-methylbenzoyl)amino]-5-hydroxybenzoic acid
CID 61405723
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
2-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209935
3-[(4-amino-3-fluorobenzoyl)amino]-2-methylbenzoic acid
CID 63188108
2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
CID 167564481
4-[(2-fluoro-4-hydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107674680

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid (CID 155748809) is 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid is Cc1cc2c(cc1NC(=O)c1ccc(C(=O)O)c(F)c1)C(C)(C)COC2(C)C.
What is the InChIKey of 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid?
The InChIKey is TYFULZGDTKIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-12-8-16-15(21(2,3)11-28-22(16,4)5)10-18(12)24-19(25)13-6-7-14(20(26)27)17(23)9-13/h6-10H,11H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid?
2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid has a molecular weight of 385.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 155748809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).