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

C38H38N4O4 — CID 166635918

IUPACN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?
InChIKeyKZEBVSZDNUJETP-HFVQNJLVSA-N
MW614.75 g/mol
LogP6.52
Rot. Bonds13

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

N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (PubChem CID 166635918) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
PubChem CID166635918
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC NameN-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?
InChIKeyKZEBVSZDNUJETP-HFVQNJLVSA-N
XLogP6.52
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.52
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-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide (CID 166635918) is N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
The InChIKey is KZEBVSZDNUJETP-HFVQNJLVSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-3-32(27-7-5-4-6-8-27)38(29-14-16-30(43)17-15-29)28-12-9-26(10-13-28)11-21-36(44)39-23-24-40-37(45)22-20-35-41-33-19-18-31(46-2)25-34(33)42-35/h4-19,21,25,43H,3,20,22-24H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/b21-11+,38-32?.
What are the key properties of N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide?
N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide has a molecular weight of 614.75 g/mol, XLogP of 6.52, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 166635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).