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

C39H40N4O4 — CID 166630845

IUPACN-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C39H40N4O4/c1-3-33(28-8-5-4-6-9-28)39(30-15-17-31(44)18-16-30)29-13-10-27(11-14-29)12-22-37(45)40-24-7-25-41-38(46)23-21-36-42-34-20-19-32(47-2)26-35(34)43-36/h4-6,8-20,22,26,44H,3,7,21,23-25H2,1-2H3,(H,40,45)(H,41,46)(H,42,43)/b22-12+,39-33?
InChIKeySHXZSAGFWUZGSA-IBOCXZHFSA-N
MW628.77 g/mol
LogP6.91
Rot. Bonds14

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

N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166630845) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166630845
Molecular FormulaC39H40N4O4
Molecular Weight628.77 g/mol
Exact Mass628.30
IUPAC NameN-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C39H40N4O4/c1-3-33(28-8-5-4-6-9-28)39(30-15-17-31(44)18-16-30)29-13-10-27(11-14-29)12-22-37(45)40-24-7-25-41-38(46)23-21-36-42-34-20-19-32(47-2)26-35(34)43-36/h4-6,8-20,22,26,44H,3,7,21,23-25H2,1-2H3,(H,40,45)(H,41,46)(H,42,43)/b22-12+,39-33?
InChIKeySHXZSAGFWUZGSA-IBOCXZHFSA-N
XLogP6.91
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 56.91
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-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166630845) is N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is SHXZSAGFWUZGSA-IBOCXZHFSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-3-33(28-8-5-4-6-9-28)39(30-15-17-31(44)18-16-30)29-13-10-27(11-14-29)12-22-37(45)40-24-7-25-41-38(46)23-21-36-42-34-20-19-32(47-2)26-35(34)43-36/h4-6,8-20,22,26,44H,3,7,21,23-25H2,1-2H3,(H,40,45)(H,41,46)(H,42,43)/b22-12+,39-33?.
What are the key properties of N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 628.77 g/mol, XLogP of 6.91, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).