2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid

C20H18ClFO4 — CID 172853642

IUPAC2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)C2CCOCC2)cc(F)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFO4/c21-15-3-1-12(2-4-15)9-16-17(20(24)25)10-14(11-18(16)22)19(23)13-5-7-26-8-6-13/h1-4,10-11,13H,5-9H2,(H,24,25)
InChIKeyYKDRWQILLABASC-UHFFFAOYSA-N
MW376.81 g/mol
LogP4.38
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid

2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid (PubChem CID 172853642) has the molecular formula C20H18ClFO4 and a molecular weight of 376.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid
PubChem CID172853642
Molecular FormulaC20H18ClFO4
Molecular Weight376.81 g/mol
Exact Mass376.09
IUPAC Name2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)C2CCOCC2)cc(F)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFO4/c21-15-3-1-12(2-4-15)9-16-17(20(24)25)10-14(11-18(16)22)19(23)13-5-7-26-8-6-13/h1-4,10-11,13H,5-9H2,(H,24,25)
InChIKeyYKDRWQILLABASC-UHFFFAOYSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorobenzoyl)-5-(cyclobutanecarbonyl)-3-fluorobenzoic acid
CID 135281640
(3,5-difluorophenyl)-(oxan-4-yl)methanone
CID 63936069
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
oxan-4-yl-(2,4,5-trifluorophenyl)methanone
CID 103301496
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167
cyclopropyl-(3,4,5-trifluorophenyl)methanone
CID 24724112
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
CID 91380775
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid (CID 172853642) is 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid is O=C(O)c1cc(C(=O)C2CCOCC2)cc(F)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid?
The InChIKey is YKDRWQILLABASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO4/c21-15-3-1-12(2-4-15)9-16-17(20(24)25)10-14(11-18(16)22)19(23)13-5-7-26-8-6-13/h1-4,10-11,13H,5-9H2,(H,24,25).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid?
2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid has a molecular weight of 376.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-(oxane-4-carbonyl)benzoic acid is sourced from PubChem (CID 172853642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).