5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid

C15H16ClNO4 — CID 104608688

IUPAC5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H16ClNO4/c1-2-5-20-14-4-3-11(16)7-13(14)17-8-12-6-10(9-21-12)15(18)19/h3-4,6-7,9,17H,2,5,8H2,1H3,(H,18,19)
InChIKeyMTYIESZMAUEDNV-UHFFFAOYSA-N
MW309.75 g/mol
LogP4.03
Rot. Bonds7

About 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid

5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608688) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid
PubChem CID104608688
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H16ClNO4/c1-2-5-20-14-4-3-11(16)7-13(14)17-8-12-6-10(9-21-12)15(18)19/h3-4,6-7,9,17H,2,5,8H2,1H3,(H,18,19)
InChIKeyMTYIESZMAUEDNV-UHFFFAOYSA-N
XLogP4.03
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-propoxyaniline
CID 63453193
5-[(2-ethoxy-4-fluoroanilino)methyl]furan-3-carboxylic acid
CID 104608490
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
4-[(5-chloro-2-propoxyanilino)methyl]-2-fluorophenol
CID 107685652
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
(2R)-2-amino-N-(5-chloro-2-propoxyphenyl)-3,3-dimethylbutanamide
CID 103929030
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid (CID 104608688) is 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid is CCCOc1ccc(Cl)cc1NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid?
The InChIKey is MTYIESZMAUEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-2-5-20-14-4-3-11(16)7-13(14)17-8-12-6-10(9-21-12)15(18)19/h3-4,6-7,9,17H,2,5,8H2,1H3,(H,18,19).
What are the key properties of 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid?
5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-propoxyanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).