4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

C18H21Cl2NO3 — CID 17212895

IUPAC4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Cl)c(-c2ccc(CNC3CCCCC3)o2)c1
InChIInChI=1S/C18H20ClNO3.ClH/c19-16-8-6-12(18(21)22)10-15(16)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13;/h6-10,13,20H,1-5,11H2,(H,21,22);1H
InChIKeyFSCPMDQACOOKNW-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.14
Rot. Bonds5

About 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212895) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212895
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Cl)c(-c2ccc(CNC3CCCCC3)o2)c1
InChIInChI=1S/C18H20ClNO3.ClH/c19-16-8-6-12(18(21)22)10-15(16)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13;/h6-10,13,20H,1-5,11H2,(H,21,22);1H
InChIKeyFSCPMDQACOOKNW-UHFFFAOYSA-N
XLogP5.14
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212895) is 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Cl)c(-c2ccc(CNC3CCCCC3)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is FSCPMDQACOOKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3.ClH/c19-16-8-6-12(18(21)22)10-15(16)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13;/h6-10,13,20H,1-5,11H2,(H,21,22);1H.
What are the key properties of 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 370.28 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).