4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid

C19H18FNO5 — CID 167752998

IUPAC4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)C2COc3cc(C)c(C)cc32)ccc(C(=O)O)c1F
InChIInChI=1S/C19H18FNO5/c1-9-6-12-13(8-26-15(12)7-10(9)2)18(22)21-14-5-4-11(19(23)24)16(20)17(14)25-3/h4-7,13H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyJIBPTNYKKIYNLK-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.26
Rot. Bonds4

About 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid

4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid (PubChem CID 167752998) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid
PubChem CID167752998
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)C2COc3cc(C)c(C)cc32)ccc(C(=O)O)c1F
InChIInChI=1S/C19H18FNO5/c1-9-6-12-13(8-26-15(12)7-10(9)2)18(22)21-14-5-4-11(19(23)24)16(20)17(14)25-3/h4-7,13H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyJIBPTNYKKIYNLK-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid with MolForge

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Related Compounds

(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 97028374
(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124618677
(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 129398875
N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride
CID 154577851
(4-bromo-3-fluoro-2-methoxyphenyl)carbamic acid
CID 146176434
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
N-(5-amino-2,4-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 104757107
4-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876586
4-methoxy-2-[(3-methyloxolane-2-carbonyl)amino]benzoic acid
CID 115411107
1-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl]-N-ethylazetidine-3-carboxamide
CID 124618490
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
(2R,5S)-5-[(4-fluoro-2-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945091

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid?
The IUPAC name of 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid (CID 167752998) is 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid?
The canonical SMILES for 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid is COc1c(NC(=O)C2COc3cc(C)c(C)cc32)ccc(C(=O)O)c1F.
What is the InChIKey of 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid?
The InChIKey is JIBPTNYKKIYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-9-6-12-13(8-26-15(12)7-10(9)2)18(22)21-14-5-4-11(19(23)24)16(20)17(14)25-3/h4-7,13H,8H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid?
4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid has a molecular weight of 359.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid is sourced from PubChem (CID 167752998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).