3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one

C32H42N2O8 — CID 162851522

IUPAC3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCCN(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)CCCC2)cc(OC)c1OC
InChIInChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3
InChIKeyNDZFQLPXVCQIPU-UHFFFAOYSA-N
MW582.69 g/mol
LogP4.70
Rot. Bonds10

About 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one

3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one (PubChem CID 162851522) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
PubChem CID162851522
Molecular FormulaC32H42N2O8
Molecular Weight582.69 g/mol
Exact Mass582.29
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCCN(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)CCCC2)cc(OC)c1OC
InChIInChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3
InChIKeyNDZFQLPXVCQIPU-UHFFFAOYSA-N
XLogP4.70
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one (CID 162851522) is 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCCCN(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)CCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one?
The InChIKey is NDZFQLPXVCQIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one?
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one has a molecular weight of 582.69 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162851522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).