(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate

C23H15BrN2O6 — CID 25422301

IUPAC(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O6/c24-15-9-7-14(8-10-15)20(27)25-19(12-16-4-3-11-31-16)23(30)32-13-26-21(28)17-5-1-2-6-18(17)22(26)29/h1-12H,13H2,(H,25,27)/b19-12-
InChIKeyRDTZZHMSMZJNQL-UNOMPAQXSA-N
MW495.29 g/mol
LogP3.61
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate

(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate (PubChem CID 25422301) has the molecular formula C23H15BrN2O6 and a molecular weight of 495.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate
PubChem CID25422301
Molecular FormulaC23H15BrN2O6
Molecular Weight495.29 g/mol
Exact Mass494.01
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O6/c24-15-9-7-14(8-10-15)20(27)25-19(12-16-4-3-11-31-16)23(30)32-13-26-21(28)17-5-1-2-6-18(17)22(26)29/h1-12H,13H2,(H,25,27)/b19-12-
InChIKeyRDTZZHMSMZJNQL-UNOMPAQXSA-N
XLogP3.61
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2252967
prop-2-enyl 3-(furan-2-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2939714
methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 1352169
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 2294220
(E)-2-[(4-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoic acid
CID 7137594
propyl 2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoate
CID 3812592
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 99868613
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate (CID 25422301) is (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate is O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate?
The InChIKey is RDTZZHMSMZJNQL-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H15BrN2O6/c24-15-9-7-14(8-10-15)20(27)25-19(12-16-4-3-11-31-16)23(30)32-13-26-21(28)17-5-1-2-6-18(17)22(26)29/h1-12H,13H2,(H,25,27)/b19-12-.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate?
(1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate has a molecular weight of 495.29 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl (Z)-2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 25422301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).