(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide

C46H50N4O8 — CID 11147125

IUPAC(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(O)c1)NCCCN(CCCCN(CCCNC(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C46H50N4O8/c51-39-13-3-9-35(31-39)17-21-43(55)47-25-7-29-49(45(57)23-19-37-11-5-15-41(53)33-37)27-1-2-28-50(46(58)24-20-38-12-6-16-42(54)34-38)30-8-26-48-44(56)22-18-36-10-4-14-40(52)32-36/h3-6,9-24,31-34,51-54H,1-2,7-8,25-30H2,(H,47,55)(H,48,56)/b21-17+,22-18+,23-19+,24-20+
InChIKeyHZVWQXDDDCVJDE-OKNOEDMOSA-N
MW786.93 g/mol
LogP6.11
Rot. Bonds21

About (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide

(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide (PubChem CID 11147125) has the molecular formula C46H50N4O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
PubChem CID11147125
Molecular FormulaC46H50N4O8
Molecular Weight786.93 g/mol
Exact Mass786.36
IUPAC Name(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(O)c1)NCCCN(CCCCN(CCCNC(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C46H50N4O8/c51-39-13-3-9-35(31-39)17-21-43(55)47-25-7-29-49(45(57)23-19-37-11-5-15-41(53)33-37)27-1-2-28-50(46(58)24-20-38-12-6-16-42(54)34-38)30-8-26-48-44(56)22-18-36-10-4-14-40(52)32-36/h3-6,9-24,31-34,51-54H,1-2,7-8,25-30H2,(H,47,55)(H,48,56)/b21-17+,22-18+,23-19+,24-20+
InChIKeyHZVWQXDDDCVJDE-OKNOEDMOSA-N
XLogP6.11
TPSA179.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 11768232
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide (CID 11147125) is (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide is O=C(/C=C/c1cccc(O)c1)NCCCN(CCCCN(CCCNC(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide?
The InChIKey is HZVWQXDDDCVJDE-OKNOEDMOSA-N. The full InChI is InChI=1S/C46H50N4O8/c51-39-13-3-9-35(31-39)17-21-43(55)47-25-7-29-49(45(57)23-19-37-11-5-15-41(53)33-37)27-1-2-28-50(46(58)24-20-38-12-6-16-42(54)34-38)30-8-26-48-44(56)22-18-36-10-4-14-40(52)32-36/h3-6,9-24,31-34,51-54H,1-2,7-8,25-30H2,(H,47,55)(H,48,56)/b21-17+,22-18+,23-19+,24-20+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide?
(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide has a molecular weight of 786.93 g/mol, XLogP of 6.11, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide is sourced from PubChem (CID 11147125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).