[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate

C27H32N2O8 — CID 71504796

IUPAC[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)CCN)c(OC)c2)ccc1OCCO
InChIInChI=1S/C27H32N2O8/c1-29(13-12-28)27(33)37-24-11-7-20(17-26(24)35-3)5-9-22(32)18-21(31)8-4-19-6-10-23(36-15-14-30)25(16-19)34-2/h4-11,16-17,30H,12-15,18,28H2,1-3H3/b8-4+,9-5+
InChIKeyURTQFJANGJYOIW-KBXRYBNXSA-N
MW512.56 g/mol
LogP2.72
Rot. Bonds14

About [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate

[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate (PubChem CID 71504796) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
PubChem CID71504796
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)CCN)c(OC)c2)ccc1OCCO
InChIInChI=1S/C27H32N2O8/c1-29(13-12-28)27(33)37-24-11-7-20(17-26(24)35-3)5-9-22(32)18-21(31)8-4-19-6-10-23(36-15-14-30)25(16-19)34-2/h4-11,16-17,30H,12-15,18,28H2,1-3H3/b8-4+,9-5+
InChIKeyURTQFJANGJYOIW-KBXRYBNXSA-N
XLogP2.72
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate with MolForge

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Related Compounds

2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 160848972
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
CID 71504243
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(2-methoxy-4-methylphenyl) N-(2-aminoethyl)-N-methylcarbamate
CID 83824605
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The IUPAC name of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate (CID 71504796) is [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate.
What is the SMILES notation for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The canonical SMILES for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)CCN)c(OC)c2)ccc1OCCO.
What is the InChIKey of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The InChIKey is URTQFJANGJYOIW-KBXRYBNXSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-29(13-12-28)27(33)37-24-11-7-20(17-26(24)35-3)5-9-22(32)18-21(31)8-4-19-6-10-23(36-15-14-30)25(16-19)34-2/h4-11,16-17,30H,12-15,18,28H2,1-3H3/b8-4+,9-5+.
What are the key properties of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate?
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate has a molecular weight of 512.56 g/mol, XLogP of 2.72, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate is sourced from PubChem (CID 71504796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).