3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid

C14H11Cl2NO4 — CID 82811030

IUPAC3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccco1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H11Cl2NO4/c15-10-6-8(14(19)20)7-11(16)13(10)17-12(18)4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2,(H,17,18)(H,19,20)
InChIKeyYEBJICIAFJJNBH-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.86
Rot. Bonds5

About 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid

3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid (PubChem CID 82811030) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
PubChem CID82811030
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccco1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H11Cl2NO4/c15-10-6-8(14(19)20)7-11(16)13(10)17-12(18)4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2,(H,17,18)(H,19,20)
InChIKeyYEBJICIAFJJNBH-UHFFFAOYSA-N
XLogP3.86
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
CID 107264676
4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
3,5-dichloro-4-(furan-2-carbonylamino)benzoic acid
CID 82830924
N-(2,3-dichlorophenyl)-3-(furan-2-yl)propanamide
CID 51158824
N-(5-bromo-2-chlorophenyl)-3-(furan-2-yl)propanamide
CID 62909114
2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid
CID 28778668
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
N-(2-amino-4,6-dibromophenyl)-3-(furan-2-yl)propanamide
CID 43548458
2-[3-(furan-2-yl)propanoylamino]pyridine-3-carboxylic acid
CID 63652519
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 26364910
4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
CID 82812561

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid (CID 82811030) is 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid is O=C(CCc1ccco1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid?
The InChIKey is YEBJICIAFJJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c15-10-6-8(14(19)20)7-11(16)13(10)17-12(18)4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid?
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid has a molecular weight of 328.15 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 82811030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).