methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

C22H17BrN2O5 — CID 1352169

IUPACmethyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrN2O5/c1-29-22(28)15-6-10-17(11-7-15)24-21(27)19(13-18-3-2-12-30-18)25-20(26)14-4-8-16(23)9-5-14/h2-13H,1H3,(H,24,27)(H,25,26)
InChIKeyBMQPRRKDJSZYAH-UHFFFAOYSA-N
MW469.29 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 1352169) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID1352169
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Namemethyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrN2O5/c1-29-22(28)15-6-10-17(11-7-15)24-21(27)19(13-18-3-2-12-30-18)25-20(26)14-4-8-16(23)9-5-14/h2-13H,1H3,(H,24,27)(H,25,26)
InChIKeyBMQPRRKDJSZYAH-UHFFFAOYSA-N
XLogP4.24
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[(Z)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2252967
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2836098
4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270500
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855
N-[(Z)-3-(4-butylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100500958
4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 6971973

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 1352169) is methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is BMQPRRKDJSZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-29-22(28)15-6-10-17(11-7-15)24-21(27)19(13-18-3-2-12-30-18)25-20(26)14-4-8-16(23)9-5-14/h2-13H,1H3,(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 469.29 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1352169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).