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

C42H46N4O4 — CID 166635451

IUPACN-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C42H46N4O4/c1-3-36(31-11-7-6-8-12-31)42(33-18-20-34(47)21-19-33)32-16-13-30(14-17-32)15-25-40(48)43-27-9-4-5-10-28-44-41(49)26-24-39-45-37-23-22-35(50-2)29-38(37)46-39/h6-8,11-23,25,29,47H,3-5,9-10,24,26-28H2,1-2H3,(H,43,48)(H,44,49)(H,45,46)/b25-15+,42-36?
InChIKeyHQJAAMFRZYIEQD-LKSPLNBLSA-N
MW670.85 g/mol
LogP8.09
Rot. Bonds17

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

N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166635451) has the molecular formula C42H46N4O4 and a molecular weight of 670.85 g/mol. Its IUPAC name is N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166635451
Molecular FormulaC42H46N4O4
Molecular Weight670.85 g/mol
Exact Mass670.35
IUPAC NameN-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C42H46N4O4/c1-3-36(31-11-7-6-8-12-31)42(33-18-20-34(47)21-19-33)32-16-13-30(14-17-32)15-25-40(48)43-27-9-4-5-10-28-44-41(49)26-24-39-45-37-23-22-35(50-2)29-38(37)46-39/h6-8,11-23,25,29,47H,3-5,9-10,24,26-28H2,1-2H3,(H,43,48)(H,44,49)(H,45,46)/b25-15+,42-36?
InChIKeyHQJAAMFRZYIEQD-LKSPLNBLSA-N
XLogP8.09
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 58.09
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-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166635451) is N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is HQJAAMFRZYIEQD-LKSPLNBLSA-N. The full InChI is InChI=1S/C42H46N4O4/c1-3-36(31-11-7-6-8-12-31)42(33-18-20-34(47)21-19-33)32-16-13-30(14-17-32)15-25-40(48)43-27-9-4-5-10-28-44-41(49)26-24-39-45-37-23-22-35(50-2)29-38(37)46-39/h6-8,11-23,25,29,47H,3-5,9-10,24,26-28H2,1-2H3,(H,43,48)(H,44,49)(H,45,46)/b25-15+,42-36?.
What are the key properties of N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 670.85 g/mol, XLogP of 8.09, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166635451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).