3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid

C18H11Cl2NO5 — CID 4889065

IUPAC3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)NC(=O)c1ccco1
InChIInChI=1S/C18H11Cl2NO5/c19-11-3-1-4-12(20)16(11)14-7-6-10(26-14)9-13(18(23)24)21-17(22)15-5-2-8-25-15/h1-9H,(H,21,22)(H,23,24)
InChIKeyBLWNPQYQIIGAIH-UHFFFAOYSA-N
MW392.19 g/mol
LogP4.70
Rot. Bonds5

About 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid (PubChem CID 4889065) has the molecular formula C18H11Cl2NO5 and a molecular weight of 392.19 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid
PubChem CID4889065
Molecular FormulaC18H11Cl2NO5
Molecular Weight392.19 g/mol
Exact Mass391.00
IUPAC Name3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)NC(=O)c1ccco1
InChIInChI=1S/C18H11Cl2NO5/c19-11-3-1-4-12(20)16(11)14-7-6-10(26-14)9-13(18(23)24)21-17(22)15-5-2-8-25-15/h1-9H,(H,21,22)(H,23,24)
InChIKeyBLWNPQYQIIGAIH-UHFFFAOYSA-N
XLogP4.70
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2885104
2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 4768027
2-[(3-aminobenzoyl)amino]-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 76823927
(E)-2-[(4-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoic acid
CID 7137594
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 892483
(E)-2-[(2-hydroxybenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148255
N-[3-(3-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2945780
(E)-2-[(5-nitrofuran-2-carbonyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148599
(E)-2-[(3-hydroxybenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148090
(E)-2-[(3,5-dihydroxybenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148076
(E)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoate
CID 2203117
(Z)-2-benzamido-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid
CID 6480681

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid?
The IUPAC name of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid (CID 4889065) is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid is O=C(O)C(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)NC(=O)c1ccco1.
What is the InChIKey of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid?
The InChIKey is BLWNPQYQIIGAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO5/c19-11-3-1-4-12(20)16(11)14-7-6-10(26-14)9-13(18(23)24)21-17(22)15-5-2-8-25-15/h1-9H,(H,21,22)(H,23,24).
What are the key properties of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid?
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid has a molecular weight of 392.19 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid is sourced from PubChem (CID 4889065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).