2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid

C20H18ClNO4 — CID 17058489

IUPAC2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(CNc3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C20H18ClNO4/c1-12(23)13-2-4-14(5-3-13)19-9-7-16(26-19)11-22-15-6-8-18(21)17(10-15)20(24)25/h2-10,12,22-23H,11H2,1H3,(H,24,25)
InChIKeyHDDYWBORCGXCFI-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.96
Rot. Bonds6

About 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid

2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid (PubChem CID 17058489) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
PubChem CID17058489
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(CNc3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C20H18ClNO4/c1-12(23)13-2-4-14(5-3-13)19-9-7-16(26-19)11-22-15-6-8-18(21)17(10-15)20(24)25/h2-10,12,22-23H,11H2,1H3,(H,24,25)
InChIKeyHDDYWBORCGXCFI-UHFFFAOYSA-N
XLogP4.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
1-[4-[5-[(propan-2-ylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17156433
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
CID 129188183
(1R)-1-[4-[5-[[[(2R)-butan-2-yl]amino]methyl]furan-2-yl]phenyl]ethanol
CID 8639149
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
1-[4-[5-[(2-methylbutan-2-ylamino)methyl]furan-2-yl]phenyl]ethanol
CID 17210963
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
(1R,2S)-2-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8639340
1-[4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17333543
azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate
CID 158465332
2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid (CID 17058489) is 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid is CC(O)c1ccc(-c2ccc(CNc3ccc(Cl)c(C(=O)O)c3)o2)cc1.
What is the InChIKey of 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid?
The InChIKey is HDDYWBORCGXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12(23)13-2-4-14(5-3-13)19-9-7-16(26-19)11-22-15-6-8-18(21)17(10-15)20(24)25/h2-10,12,22-23H,11H2,1H3,(H,24,25).
What are the key properties of 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid?
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid has a molecular weight of 371.82 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 17058489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).