2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid

C15H11Cl2NO4 — CID 20610026

IUPAC2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO4/c16-11-6-9(7-12(17)14(11)15(20)21)8-18-13(19)4-3-10-2-1-5-22-10/h1-7H,8H2,(H,18,19)(H,20,21)/b4-3+
InChIKeyLLPLUDYDPLHWKY-ONEGZZNKSA-N
MW340.16 g/mol
LogP3.61
Rot. Bonds5

About 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid

2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 20610026) has the molecular formula C15H11Cl2NO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID20610026
Molecular FormulaC15H11Cl2NO4
Molecular Weight340.16 g/mol
Exact Mass339.01
IUPAC Name2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO4/c16-11-6-9(7-12(17)14(11)15(20)21)8-18-13(19)4-3-10-2-1-5-22-10/h1-7H,8H2,(H,18,19)(H,20,21)/b4-3+
InChIKeyLLPLUDYDPLHWKY-ONEGZZNKSA-N
XLogP3.61
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate
CID 20610054
(E)-N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 779270
3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20768916
(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid
CID 91271315
3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610041
(2S)-3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11642156
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11706494
3-(furan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 607372
(E)-3-(furan-2-yl)-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
CID 60619034
3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610034
(2S)-3-[[(2R)-1-acetylpyrrolidine-2-carbonyl]amino]-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]propanoic acid
CID 91610493

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid (CID 20610026) is 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)O)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is LLPLUDYDPLHWKY-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H11Cl2NO4/c16-11-6-9(7-12(17)14(11)15(20)21)8-18-13(19)4-3-10-2-1-5-22-10/h1-7H,8H2,(H,18,19)(H,20,21)/b4-3+.
What are the key properties of 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid?
2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 340.16 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 20610026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).