2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid

C21H14Cl2N2O5 — CID 2201386

IUPAC2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1
InChIInChI=1S/C21H14Cl2N2O5/c22-13-8-7-12(15(23)11-13)10-17(25-20(27)18-6-3-9-30-18)19(26)24-16-5-2-1-4-14(16)21(28)29/h1-11H,(H,24,26)(H,25,27)(H,28,29)/b17-10-
InChIKeySWIIQHBXNMHNQB-YVLHZVERSA-N
MW445.26 g/mol
LogP4.69
Rot. Bonds6

About 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid

2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 2201386) has the molecular formula C21H14Cl2N2O5 and a molecular weight of 445.26 g/mol. Its IUPAC name is 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID2201386
Molecular FormulaC21H14Cl2N2O5
Molecular Weight445.26 g/mol
Exact Mass444.03
IUPAC Name2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1
InChIInChI=1S/C21H14Cl2N2O5/c22-13-8-7-12(15(23)11-13)10-17(25-20(27)18-6-3-9-30-18)19(26)24-16-5-2-1-4-14(16)21(28)29/h1-11H,(H,24,26)(H,25,27)(H,28,29)/b17-10-
InChIKeySWIIQHBXNMHNQB-YVLHZVERSA-N
XLogP4.69
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid (CID 2201386) is 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1.
What is the InChIKey of 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SWIIQHBXNMHNQB-YVLHZVERSA-N. The full InChI is InChI=1S/C21H14Cl2N2O5/c22-13-8-7-12(15(23)11-13)10-17(25-20(27)18-6-3-9-30-18)19(26)24-16-5-2-1-4-14(16)21(28)29/h1-11H,(H,24,26)(H,25,27)(H,28,29)/b17-10-.
What are the key properties of 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid?
2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 445.26 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2201386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).