N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide

C41H44N4O4 — CID 166632136

IUPACN-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C41H44N4O4/c1-3-35(30-10-6-4-7-11-30)41(32-17-19-33(46)20-18-32)31-15-12-29(13-16-31)14-24-39(47)42-26-8-5-9-27-43-40(48)25-23-38-44-36-22-21-34(49-2)28-37(36)45-38/h4,6-7,10-22,24,28,46H,3,5,8-9,23,25-27H2,1-2H3,(H,42,47)(H,43,48)(H,44,45)/b24-14+,41-35?
InChIKeyGLRROHFNBXFFLG-MBYNOQGMSA-N
MW656.83 g/mol
LogP7.69
Rot. Bonds16

About N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide

N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166632136) has the molecular formula C41H44N4O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166632136
Molecular FormulaC41H44N4O4
Molecular Weight656.83 g/mol
Exact Mass656.34
IUPAC NameN-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C41H44N4O4/c1-3-35(30-10-6-4-7-11-30)41(32-17-19-33(46)20-18-32)31-15-12-29(13-16-31)14-24-39(47)42-26-8-5-9-27-43-40(48)25-23-38-44-36-22-21-34(49-2)28-37(36)45-38/h4,6-7,10-22,24,28,46H,3,5,8-9,23,25-27H2,1-2H3,(H,42,47)(H,43,48)(H,44,45)/b24-14+,41-35?
InChIKeyGLRROHFNBXFFLG-MBYNOQGMSA-N
XLogP7.69
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166632136) is N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is GLRROHFNBXFFLG-MBYNOQGMSA-N. The full InChI is InChI=1S/C41H44N4O4/c1-3-35(30-10-6-4-7-11-30)41(32-17-19-33(46)20-18-32)31-15-12-29(13-16-31)14-24-39(47)42-26-8-5-9-27-43-40(48)25-23-38-44-36-22-21-34(49-2)28-37(36)45-38/h4,6-7,10-22,24,28,46H,3,5,8-9,23,25-27H2,1-2H3,(H,42,47)(H,43,48)(H,44,45)/b24-14+,41-35?.
What are the key properties of N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 656.83 g/mol, XLogP of 7.69, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166632136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).