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

C16H13Cl2NO4 — CID 20610054

IUPACmethyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-22-16(21)15-12(17)7-10(8-13(15)18)9-19-14(20)5-4-11-3-2-6-23-11/h2-8H,9H2,1H3,(H,19,20)/b5-4+
InChIKeyKETXNFDAEUGOEH-SNAWJCMRSA-N
MW354.19 g/mol
LogP3.70
Rot. Bonds5

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

methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate (PubChem CID 20610054) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate
PubChem CID20610054
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Namemethyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-22-16(21)15-12(17)7-10(8-13(15)18)9-19-14(20)5-4-11-3-2-6-23-11/h2-8H,9H2,1H3,(H,19,20)/b5-4+
InChIKeyKETXNFDAEUGOEH-SNAWJCMRSA-N
XLogP3.70
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 20610026
3-(furan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 607372
(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
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(furan-2-yl)prop-2-enamide
CID 9193821
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 55616568
(E)-3-(furan-2-yl)-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
CID 60619034
(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
(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11706494

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate?
The IUPAC name of methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate (CID 20610054) is methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate is COC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl.
What is the InChIKey of methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate?
The InChIKey is KETXNFDAEUGOEH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-22-16(21)15-12(17)7-10(8-13(15)18)9-19-14(20)5-4-11-3-2-6-23-11/h2-8H,9H2,1H3,(H,19,20)/b5-4+.
What are the key properties of methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate?
methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate has a molecular weight of 354.19 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate is sourced from PubChem (CID 20610054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).