(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione

C40H60N2O5 — CID 131968486

IUPAC(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCCCCCCCCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(OCCCCCCCC)c2)ccc1OCCN
InChIInChI=1S/C40H60N2O5/c1-3-5-7-9-11-12-14-16-35-30-33(19-23-38(35)46-28-25-41)17-21-36(43)32-37(44)22-18-34-20-24-39(47-29-26-42)40(31-34)45-27-15-13-10-8-6-4-2/h17-24,30-31H,3-16,25-29,32,41-42H2,1-2H3/b21-17+,22-18+
InChIKeyYEIZWQSFNROHMZ-KSTNYAOJSA-N
MW648.93 g/mol
LogP8.65
Rot. Bonds28

About (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione (PubChem CID 131968486) has the molecular formula C40H60N2O5 and a molecular weight of 648.93 g/mol. Its IUPAC name is (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
PubChem CID131968486
Molecular FormulaC40H60N2O5
Molecular Weight648.93 g/mol
Exact Mass648.45
IUPAC Name(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCCCCCCCCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(OCCCCCCCC)c2)ccc1OCCN
InChIInChI=1S/C40H60N2O5/c1-3-5-7-9-11-12-14-16-35-30-33(19-23-38(35)46-28-25-41)17-21-36(43)32-37(44)22-18-34-20-24-39(47-29-26-42)40(31-34)45-27-15-13-10-8-6-4-2/h17-24,30-31H,3-16,25-29,32,41-42H2,1-2H3/b21-17+,22-18+
InChIKeyYEIZWQSFNROHMZ-KSTNYAOJSA-N
XLogP8.65
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
CID 162476666
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
CID 160746147
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
CID 126635810
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione (CID 131968486) is (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione is CCCCCCCCCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(OCCCCCCCC)c2)ccc1OCCN.
What is the InChIKey of (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is YEIZWQSFNROHMZ-KSTNYAOJSA-N. The full InChI is InChI=1S/C40H60N2O5/c1-3-5-7-9-11-12-14-16-35-30-33(19-23-38(35)46-28-25-41)17-21-36(43)32-37(44)22-18-34-20-24-39(47-29-26-42)40(31-34)45-27-15-13-10-8-6-4-2/h17-24,30-31H,3-16,25-29,32,41-42H2,1-2H3/b21-17+,22-18+.
What are the key properties of (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 648.93 g/mol, XLogP of 8.65, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 131968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).