tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate

C29H35NO8 — CID 126613894

IUPACtert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C29H35NO8/c1-29(2,3)38-28(33)30-15-16-37-25-14-10-21(18-27(25)36-6)8-12-23(32)19-22(31)11-7-20-9-13-24(34-4)26(17-20)35-5/h7-14,17-18H,15-16,19H2,1-6H3,(H,30,33)/b11-7+,12-8+
InChIKeyRKYDRHWWNVTRBT-MKICQXMISA-N
MW525.60 g/mol
LogP4.87
Rot. Bonds13

About tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate (PubChem CID 126613894) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
PubChem CID126613894
Molecular FormulaC29H35NO8
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Nametert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C29H35NO8/c1-29(2,3)38-28(33)30-15-16-37-25-14-10-21(18-27(25)36-6)8-12-23(32)19-22(31)11-7-20-9-13-24(34-4)26(17-20)35-5/h7-14,17-18H,15-16,19H2,1-6H3,(H,30,33)/b11-7+,12-8+
InChIKeyRKYDRHWWNVTRBT-MKICQXMISA-N
XLogP4.87
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
CID 126636025
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
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
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate (CID 126613894) is tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate?
The InChIKey is RKYDRHWWNVTRBT-MKICQXMISA-N. The full InChI is InChI=1S/C29H35NO8/c1-29(2,3)38-28(33)30-15-16-37-25-14-10-21(18-27(25)36-6)8-12-23(32)19-22(31)11-7-20-9-13-24(34-4)26(17-20)35-5/h7-14,17-18H,15-16,19H2,1-6H3,(H,30,33)/b11-7+,12-8+.
What are the key properties of tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate has a molecular weight of 525.60 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 126613894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).