4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid

C22H17ClFNO4 — CID 122454553

IUPAC4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCCO2
InChIInChI=1S/C22H17ClFNO4/c1-12-4-2-6-16(23)19(12)20(26)15-11-25(21-14(15)5-3-9-29-21)18-8-7-13(22(27)28)10-17(18)24/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,27,28)
InChIKeyYEUPNKIEKYQCLC-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.83
Rot. Bonds4

About 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid

4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid (PubChem CID 122454553) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
PubChem CID122454553
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCCO2
InChIInChI=1S/C22H17ClFNO4/c1-12-4-2-6-16(23)19(12)20(26)15-11-25(21-14(15)5-3-9-29-21)18-8-7-13(22(27)28)10-17(18)24/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,27,28)
InChIKeyYEUPNKIEKYQCLC-UHFFFAOYSA-N
XLogP4.83
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
CID 122454778
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 121470718
4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
CID 122454732
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-phenylmethanone
CID 822330
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
(4-chloro-3-fluorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 107996770
1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid
CID 144859813
4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid
CID 134204910
(2-chloro-6-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757029
3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid
CID 149218970

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid (CID 122454553) is 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCCO2.
What is the InChIKey of 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid?
The InChIKey is YEUPNKIEKYQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c1-12-4-2-6-16(23)19(12)20(26)15-11-25(21-14(15)5-3-9-29-21)18-8-7-13(22(27)28)10-17(18)24/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,27,28).
What are the key properties of 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid?
4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid has a molecular weight of 413.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).