(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen

C34H39NO4 — CID 142048063

IUPAC(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen
SMILESCC/C(=C(/c1ccccc1)c1ccc(OCCNC(=O)CCCCC(=O)/C=C\C(C)=O)cc1)c1ccccc1.[H][H]
InChIInChI=1S/C34H37NO4.H2/c1-3-32(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)29-19-22-31(23-20-29)39-25-24-35-33(38)17-11-10-16-30(37)21-18-26(2)36;/h4-9,12-15,18-23H,3,10-11,16-17,24-25H2,1-2H3,(H,35,38);1H/b21-18-,34-32+;
InChIKeyAZUJAINGHSNTPH-WRBBNMCZSA-N
MW525.69 g/mol
LogP7.07
Rot. Bonds15

About (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen

(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen (PubChem CID 142048063) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen
PubChem CID142048063
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen
SMILESCC/C(=C(/c1ccccc1)c1ccc(OCCNC(=O)CCCCC(=O)/C=C\C(C)=O)cc1)c1ccccc1.[H][H]
InChIInChI=1S/C34H37NO4.H2/c1-3-32(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)29-19-22-31(23-20-29)39-25-24-35-33(38)17-11-10-16-30(37)21-18-26(2)36;/h4-9,12-15,18-23H,3,10-11,16-17,24-25H2,1-2H3,(H,35,38);1H/b21-18-,34-32+;
InChIKeyAZUJAINGHSNTPH-WRBBNMCZSA-N
XLogP7.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen with MolForge

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Related Compounds

N-[6-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-20-oxoicosanamide;N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methyl-6-(methylamino)hexanamide
CID 142007815
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
2-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]acetyl]amino]acetic acid
CID 3035470
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen?
The IUPAC name of (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen (CID 142048063) is (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen.
What is the SMILES notation for (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen?
The canonical SMILES for (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen is CC/C(=C(/c1ccccc1)c1ccc(OCCNC(=O)CCCCC(=O)/C=C\C(C)=O)cc1)c1ccccc1.[H][H].
What is the InChIKey of (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen?
The InChIKey is AZUJAINGHSNTPH-WRBBNMCZSA-N. The full InChI is InChI=1S/C34H37NO4.H2/c1-3-32(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)29-19-22-31(23-20-29)39-25-24-35-33(38)17-11-10-16-30(37)21-18-26(2)36;/h4-9,12-15,18-23H,3,10-11,16-17,24-25H2,1-2H3,(H,35,38);1H/b21-18-,34-32+;.
What are the key properties of (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen?
(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen has a molecular weight of 525.69 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen is sourced from PubChem (CID 142048063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).