4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

C19H12BrN2O6- — CID 6971973

IUPAC4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H13BrN2O6/c20-16-8-7-15(28-16)18(24)22-14(10-13-2-1-9-27-13)17(23)21-12-5-3-11(4-6-12)19(25)26/h1-10H,(H,21,23)(H,22,24)(H,25,26)/p-1/b14-10+
InChIKeyVHHOJBQZHAUFIJ-GXDHUFHOSA-M
MW444.22 g/mol
LogP2.41
Rot. Bonds6

About 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 6971973) has the molecular formula C19H12BrN2O6- and a molecular weight of 444.22 g/mol. Its IUPAC name is 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID6971973
Molecular FormulaC19H12BrN2O6-
Molecular Weight444.22 g/mol
Exact Mass442.99
IUPAC Name4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H13BrN2O6/c20-16-8-7-15(28-16)18(24)22-14(10-13-2-1-9-27-13)17(23)21-12-5-3-11(4-6-12)19(25)26/h1-10H,(H,21,23)(H,22,24)(H,25,26)/p-1/b14-10+
InChIKeyVHHOJBQZHAUFIJ-GXDHUFHOSA-M
XLogP2.41
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 92848509
5-bromo-N-[1-(furan-2-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2919273
N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7122484
methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 1352169
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(Z)-3-(4-butylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100500958
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2836098

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 6971973) is 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is O=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is VHHOJBQZHAUFIJ-GXDHUFHOSA-M. The full InChI is InChI=1S/C19H13BrN2O6/c20-16-8-7-15(28-16)18(24)22-14(10-13-2-1-9-27-13)17(23)21-12-5-3-11(4-6-12)19(25)26/h1-10H,(H,21,23)(H,22,24)(H,25,26)/p-1/b14-10+.
What are the key properties of 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 444.22 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6971973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).