tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate

C24H25NO5 — CID 68551182

IUPACtert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H25NO5/c1-24(2,3)30-23(29)25-19-10-4-17(5-11-19)8-14-21(27)16-22(28)15-9-18-6-12-20(26)13-7-18/h4-15,26H,16H2,1-3H3,(H,25,29)/b14-8+,15-9+
InChIKeyCAFHWVWFANMIJW-VOMDNODZSA-N
MW407.47 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate

tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate (PubChem CID 68551182) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
PubChem CID68551182
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nametert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H25NO5/c1-24(2,3)30-23(29)25-19-10-4-17(5-11-19)8-14-21(27)16-22(28)15-9-18-6-12-20(26)13-7-18/h4-15,26H,16H2,1-3H3,(H,25,29)/b14-8+,15-9+
InChIKeyCAFHWVWFANMIJW-VOMDNODZSA-N
XLogP4.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
CID 87487765
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
CID 10881983
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate
CID 154644634
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate (CID 68551182) is tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate?
The InChIKey is CAFHWVWFANMIJW-VOMDNODZSA-N. The full InChI is InChI=1S/C24H25NO5/c1-24(2,3)30-23(29)25-19-10-4-17(5-11-19)8-14-21(27)16-22(28)15-9-18-6-12-20(26)13-7-18/h4-15,26H,16H2,1-3H3,(H,25,29)/b14-8+,15-9+.
What are the key properties of tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate?
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate is sourced from PubChem (CID 68551182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).