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

C29H36Br4N4O4 — CID 90676108

IUPAC(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br
InChIInChI=1S/C29H36Br4N4O4/c1-40-28-22(30)16-20(17-23(28)31)6-8-26(38)36-14-4-12-34-10-3-11-35-13-5-15-37-27(39)9-7-21-18-24(32)29(41-2)25(33)19-21/h6-9,16-19,34-35H,3-5,10-15H2,1-2H3,(H,36,38)(H,37,39)/b8-6+,9-7+
InChIKeyMXXLTIIKJOFCPS-CDJQDVQCSA-N
MW824.25 g/mol
LogP6.06
Rot. Bonds18

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

(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide (PubChem CID 90676108) has the molecular formula C29H36Br4N4O4 and a molecular weight of 824.25 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide
PubChem CID90676108
Molecular FormulaC29H36Br4N4O4
Molecular Weight824.25 g/mol
Exact Mass819.95
IUPAC Name(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br
InChIInChI=1S/C29H36Br4N4O4/c1-40-28-22(30)16-20(17-23(28)31)6-8-26(38)36-14-4-12-34-10-3-11-35-13-5-15-37-27(39)9-7-21-18-24(32)29(41-2)25(33)19-21/h6-9,16-19,34-35H,3-5,10-15H2,1-2H3,(H,36,38)(H,37,39)/b8-6+,9-7+
InChIKeyMXXLTIIKJOFCPS-CDJQDVQCSA-N
XLogP6.06
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.25
LogP ≤ 56.06
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-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide (CID 90676108) is (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide is COc1c(Br)cc(/C=C/C(=O)NCCCNCCCNCCCNC(=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-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide?
The InChIKey is MXXLTIIKJOFCPS-CDJQDVQCSA-N. The full InChI is InChI=1S/C29H36Br4N4O4/c1-40-28-22(30)16-20(17-23(28)31)6-8-26(38)36-14-4-12-34-10-3-11-35-13-5-15-37-27(39)9-7-21-18-24(32)29(41-2)25(33)19-21/h6-9,16-19,34-35H,3-5,10-15H2,1-2H3,(H,36,38)(H,37,39)/b8-6+,9-7+.
What are the key properties of (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide?
(E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide has a molecular weight of 824.25 g/mol, XLogP of 6.06, 18 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-[3-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]propylamino]propyl]prop-2-enamide is sourced from PubChem (CID 90676108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).