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

C40H42N4O4 — CID 166626641

IUPACN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C40H42N4O4/c1-3-34(29-9-5-4-6-10-29)40(31-16-18-32(45)19-17-31)30-14-11-28(12-15-30)13-23-38(46)41-25-7-8-26-42-39(47)24-22-37-43-35-21-20-33(48-2)27-36(35)44-37/h4-6,9-21,23,27,45H,3,7-8,22,24-26H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/b23-13+,40-34?
InChIKeyIARNTHMXUOQDQU-XVJUZEHKSA-N
MW642.80 g/mol
LogP7.30
Rot. Bonds15

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

N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166626641) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166626641
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC NameN-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C40H42N4O4/c1-3-34(29-9-5-4-6-10-29)40(31-16-18-32(45)19-17-31)30-14-11-28(12-15-30)13-23-38(46)41-25-7-8-26-42-39(47)24-22-37-43-35-21-20-33(48-2)27-36(35)44-37/h4-6,9-21,23,27,45H,3,7-8,22,24-26H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/b23-13+,40-34?
InChIKeyIARNTHMXUOQDQU-XVJUZEHKSA-N
XLogP7.30
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.30
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-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166626641) is N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is IARNTHMXUOQDQU-XVJUZEHKSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-3-34(29-9-5-4-6-10-29)40(31-16-18-32(45)19-17-31)30-14-11-28(12-15-30)13-23-38(46)41-25-7-8-26-42-39(47)24-22-37-43-35-21-20-33(48-2)27-36(35)44-37/h4-6,9-21,23,27,45H,3,7-8,22,24-26H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/b23-13+,40-34?.
What are the key properties of N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 642.80 g/mol, XLogP of 7.30, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166626641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).