2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid

C21H18FNO4 — CID 1419401

IUPAC2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC[C@H](c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C21H18FNO4/c22-15-9-7-14(8-10-15)16(19-6-3-13-27-19)11-12-23-20(24)17-4-1-2-5-18(17)21(25)26/h1-10,13,16H,11-12H2,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyNJRTVPNWIAJGMF-MRXNPFEDSA-N
MW367.38 g/mol
LogP4.07
Rot. Bonds7

About 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid

2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid (PubChem CID 1419401) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid
PubChem CID1419401
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC[C@H](c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C21H18FNO4/c22-15-9-7-14(8-10-15)16(19-6-3-13-27-19)11-12-23-20(24)17-4-1-2-5-18(17)21(25)26/h1-10,13,16H,11-12H2,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyNJRTVPNWIAJGMF-MRXNPFEDSA-N
XLogP4.07
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-[2-({[1-(3-Fluorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016874
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2344971
3-[2-({[1-(2-Fluorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017660
US10188627, Comparator Cmpd. 1
CID 117629817
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-3-methylhex-2-enoic acid
CID 121269378
(E)-6-[2-[[[3-fluoro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269380
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)hex-2-enoic acid
CID 121269382
(E)-6-[4-fluoro-2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269416
Synthesis of 6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-2-methylhexanoic acid
CID 121269424

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid (CID 1419401) is 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCC[C@H](c1ccc(F)cc1)c1ccco1.
What is the InChIKey of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid?
The InChIKey is NJRTVPNWIAJGMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18FNO4/c22-15-9-7-14(8-10-15)16(19-6-3-13-27-19)11-12-23-20(24)17-4-1-2-5-18(17)21(25)26/h1-10,13,16H,11-12H2,(H,23,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid?
2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid has a molecular weight of 367.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 1419401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).