N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide

C42H54N4O4 — CID 6367639

IUPACN-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCCCCCNC(=O)/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCCCCCC)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C42H54N4O4/c1-3-5-7-9-11-19-29-43-41(49)37(45-39(47)35-21-15-13-16-22-35)31-33-25-27-34(28-26-33)32-38(46-40(48)36-23-17-14-18-24-36)42(50)44-30-20-12-10-8-6-4-2/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-31+,38-32+
InChIKeySAHMPLMGBCUCJN-CBSZVXRSSA-N
MW678.92 g/mol
LogP8.18
Rot. Bonds22

About N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6367639) has the molecular formula C42H54N4O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6367639
Molecular FormulaC42H54N4O4
Molecular Weight678.92 g/mol
Exact Mass678.41
IUPAC NameN-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCCCCCNC(=O)/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCCCCCC)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C42H54N4O4/c1-3-5-7-9-11-19-29-43-41(49)37(45-39(47)35-21-15-13-16-22-35)31-33-25-27-34(28-26-33)32-38(46-40(48)36-23-17-14-18-24-36)42(50)44-30-20-12-10-8-6-4-2/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-31+,38-32+
InChIKeySAHMPLMGBCUCJN-CBSZVXRSSA-N
XLogP8.18
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

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N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
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4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 6367639) is N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide is CCCCCCCCNC(=O)/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCCCCCC)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SAHMPLMGBCUCJN-CBSZVXRSSA-N. The full InChI is InChI=1S/C42H54N4O4/c1-3-5-7-9-11-19-29-43-41(49)37(45-39(47)35-21-15-13-16-22-35)31-33-25-27-34(28-26-33)32-38(46-40(48)36-23-17-14-18-24-36)42(50)44-30-20-12-10-8-6-4-2/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-31+,38-32+.
What are the key properties of N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.92 g/mol, XLogP of 8.18, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6367639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).