(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione

C27H34N2O6 — CID 126635810

IUPAC(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
SMILESCCOc1ccc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCN)c(OCCN)c2)cc1OC
InChIInChI=1S/C27H34N2O6/c1-4-33-24-11-7-20(17-26(24)32-3)5-9-22(30)19(2)23(31)10-6-21-8-12-25(34-15-13-28)27(18-21)35-16-14-29/h5-12,17-19H,4,13-16,28-29H2,1-3H3/b9-5+,10-6+
InChIKeyFMRQBIZDSVLKMY-NXZHAISVSA-N
MW482.58 g/mol
LogP3.27
Rot. Bonds15

About (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione

(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione (PubChem CID 126635810) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
PubChem CID126635810
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
SMILESCCOc1ccc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCN)c(OCCN)c2)cc1OC
InChIInChI=1S/C27H34N2O6/c1-4-33-24-11-7-20(17-26(24)32-3)5-9-22(30)19(2)23(31)10-6-21-8-12-25(34-15-13-28)27(18-21)35-16-14-29/h5-12,17-19H,4,13-16,28-29H2,1-3H3/b9-5+,10-6+
InChIKeyFMRQBIZDSVLKMY-NXZHAISVSA-N
XLogP3.27
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
(E)-N-(2-aminopropyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82354203
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
3-(4-ethoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 719513
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654029
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-sulfonylprop-2-enamide
CID 175480997

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione (CID 126635810) is (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione is CCOc1ccc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCN)c(OCCN)c2)cc1OC.
What is the InChIKey of (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione?
The InChIKey is FMRQBIZDSVLKMY-NXZHAISVSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-4-33-24-11-7-20(17-26(24)32-3)5-9-22(30)19(2)23(31)10-6-21-8-12-25(34-15-13-28)27(18-21)35-16-14-29/h5-12,17-19H,4,13-16,28-29H2,1-3H3/b9-5+,10-6+.
What are the key properties of (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione?
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione has a molecular weight of 482.58 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 126635810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).