tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate

C30H37NO8 — CID 126636025

IUPACtert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)C(CCNC(=O)OC(C)(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H37NO8/c1-30(2,3)39-29(34)31-17-16-22(23(32)12-8-20-10-14-25(35-4)27(18-20)37-6)24(33)13-9-21-11-15-26(36-5)28(19-21)38-7/h8-15,18-19,22H,16-17H2,1-7H3,(H,31,34)/b12-8+,13-9+
InChIKeyJDHADGWQOMRVKQ-QHKWOANTSA-N
MW539.63 g/mol
LogP5.12
Rot. Bonds13

About tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate

tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate (PubChem CID 126636025) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
PubChem CID126636025
Molecular FormulaC30H37NO8
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Nametert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)C(CCNC(=O)OC(C)(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H37NO8/c1-30(2,3)39-29(34)31-17-16-22(23(32)12-8-20-10-14-25(35-4)27(18-20)37-6)24(33)13-9-21-11-15-26(36-5)28(19-21)38-7/h8-15,18-19,22H,16-17H2,1-7H3,(H,31,34)/b12-8+,13-9+
InChIKeyJDHADGWQOMRVKQ-QHKWOANTSA-N
XLogP5.12
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
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
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10864266
1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
CID 91286351
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate (CID 126636025) is tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate is COc1ccc(/C=C/C(=O)C(CCNC(=O)OC(C)(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate?
The InChIKey is JDHADGWQOMRVKQ-QHKWOANTSA-N. The full InChI is InChI=1S/C30H37NO8/c1-30(2,3)39-29(34)31-17-16-22(23(32)12-8-20-10-14-25(35-4)27(18-20)37-6)24(33)13-9-21-11-15-26(36-5)28(19-21)38-7/h8-15,18-19,22H,16-17H2,1-7H3,(H,31,34)/b12-8+,13-9+.
What are the key properties of tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate?
tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate has a molecular weight of 539.63 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate is sourced from PubChem (CID 126636025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).