(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide

C30H38Br4N4O4 — CID 59051762

IUPAC(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br
InChIInChI=1S/C30H38Br4N4O4/c1-41-29-23(31)17-21(18-24(29)32)7-9-27(39)37-15-5-13-35-11-3-4-12-36-14-6-16-38-28(40)10-8-22-19-25(33)30(42-2)26(34)20-22/h7-10,17-20,35-36H,3-6,11-16H2,1-2H3,(H,37,39)(H,38,40)/b9-7+,10-8+
InChIKeyYHBLZPCROBSJLL-FIFLTTCUSA-N
MW838.27 g/mol
LogP6.45
Rot. Bonds19

About (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide

(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide (PubChem CID 59051762) has the molecular formula C30H38Br4N4O4 and a molecular weight of 838.27 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
PubChem CID59051762
Molecular FormulaC30H38Br4N4O4
Molecular Weight838.27 g/mol
Exact Mass833.96
IUPAC Name(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br
InChIInChI=1S/C30H38Br4N4O4/c1-41-29-23(31)17-21(18-24(29)32)7-9-27(39)37-15-5-13-35-11-3-4-12-36-14-6-16-38-28(40)10-8-22-19-25(33)30(42-2)26(34)20-22/h7-10,17-20,35-36H,3-6,11-16H2,1-2H3,(H,37,39)(H,38,40)/b9-7+,10-8+
InChIKeyYHBLZPCROBSJLL-FIFLTTCUSA-N
XLogP6.45
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.27
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide (CID 59051762) is (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide is COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br.
What is the InChIKey of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
The InChIKey is YHBLZPCROBSJLL-FIFLTTCUSA-N. The full InChI is InChI=1S/C30H38Br4N4O4/c1-41-29-23(31)17-21(18-24(29)32)7-9-27(39)37-15-5-13-35-11-3-4-12-36-14-6-16-38-28(40)10-8-22-19-25(33)30(42-2)26(34)20-22/h7-10,17-20,35-36H,3-6,11-16H2,1-2H3,(H,37,39)(H,38,40)/b9-7+,10-8+.
What are the key properties of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide?
(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide has a molecular weight of 838.27 g/mol, XLogP of 6.45, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide is sourced from PubChem (CID 59051762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).