5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid

C15H16ClNO4 — CID 63317381

IUPAC5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
SMILESCCCOc1ccc(NCc2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C15H16ClNO4/c1-2-7-20-13-5-3-10(8-12(13)16)17-9-11-4-6-14(21-11)15(18)19/h3-6,8,17H,2,7,9H2,1H3,(H,18,19)
InChIKeyJKSKMALLUJJNIB-UHFFFAOYSA-N
MW309.75 g/mol
LogP4.03
Rot. Bonds7

About 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid

5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid (PubChem CID 63317381) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
PubChem CID63317381
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
SMILESCCCOc1ccc(NCc2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C15H16ClNO4/c1-2-7-20-13-5-3-10(8-12(13)16)17-9-11-4-6-14(21-11)15(18)19/h3-6,8,17H,2,7,9H2,1H3,(H,18,19)
InChIKeyJKSKMALLUJJNIB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
5-[[4-(2-methoxyethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317279
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid (CID 63317381) is 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid is CCCOc1ccc(NCc2ccc(C(=O)O)o2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid?
The InChIKey is JKSKMALLUJJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-2-7-20-13-5-3-10(8-12(13)16)17-9-11-4-6-14(21-11)15(18)19/h3-6,8,17H,2,7,9H2,1H3,(H,18,19).
What are the key properties of 5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid?
5-[(3-chloro-4-propoxyanilino)methyl]furan-2-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-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).