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

C33H48N4O8 — CID 160746147

IUPAC(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OCCC)c(OCCN)c(OCCN)c2)cc(OCCN)c1OCCN
InChIInChI=1S/C33H48N4O8/c1-3-13-40-28-19-24(21-30(42-15-9-34)32(28)44-17-11-36)5-7-26(38)23-27(39)8-6-25-20-29(41-14-4-2)33(45-18-12-37)31(22-25)43-16-10-35/h5-8,19-22H,3-4,9-18,23,34-37H2,1-2H3/b7-5+,8-6+
InChIKeyUEBCUGNWLODIBI-KQQUZDAGSA-N
MW628.77 g/mol
LogP2.87
Rot. Bonds24

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

(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione (PubChem CID 160746147) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
PubChem CID160746147
Molecular FormulaC33H48N4O8
Molecular Weight628.77 g/mol
Exact Mass628.35
IUPAC Name(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OCCC)c(OCCN)c(OCCN)c2)cc(OCCN)c1OCCN
InChIInChI=1S/C33H48N4O8/c1-3-13-40-28-19-24(21-30(42-15-9-34)32(28)44-17-11-36)5-7-26(38)23-27(39)8-6-25-20-29(41-14-4-2)33(45-18-12-37)31(22-25)43-16-10-35/h5-8,19-22H,3-4,9-18,23,34-37H2,1-2H3/b7-5+,8-6+
InChIKeyUEBCUGNWLODIBI-KQQUZDAGSA-N
XLogP2.87
TPSA193.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
CID 131968486
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
methyl 3,4,5-tripropoxybenzoate
CID 19820325
5-ethenyl-1,2,3-tripropoxybenzene
CID 102253106
(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
CID 139310880
5-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3-tripropoxybenzene
CID 640261
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione (CID 160746147) is (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione is CCCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OCCC)c(OCCN)c(OCCN)c2)cc(OCCN)c1OCCN.
What is the InChIKey of (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is UEBCUGNWLODIBI-KQQUZDAGSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-3-13-40-28-19-24(21-30(42-15-9-34)32(28)44-17-11-36)5-7-26(38)23-27(39)8-6-25-20-29(41-14-4-2)33(45-18-12-37)31(22-25)43-16-10-35/h5-8,19-22H,3-4,9-18,23,34-37H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 628.77 g/mol, XLogP of 2.87, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 160746147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).