3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

C26H25NO5 — CID 4000036

IUPAC3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H25NO5/c1-26(2,3)20-10-12-21(13-11-20)32-25-15-9-18(16-23(25)27(29)30)8-14-24(28)19-6-5-7-22(17-19)31-4/h5-17H,1-4H3
InChIKeyQEKOUUOOWCAIBD-UHFFFAOYSA-N
MW431.49 g/mol
LogP6.59
Rot. Bonds7

About 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 4000036) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID4000036
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H25NO5/c1-26(2,3)20-10-12-21(13-11-20)32-25-15-9-18(16-23(25)27(29)30)8-14-24(28)19-6-5-7-22(17-19)31-4/h5-17H,1-4H3
InChIKeyQEKOUUOOWCAIBD-UHFFFAOYSA-N
XLogP6.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 4005175
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3934228
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (CID 4000036) is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)C=Cc2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QEKOUUOOWCAIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-26(2,3)20-10-12-21(13-11-20)32-25-15-9-18(16-23(25)27(29)30)8-14-24(28)19-6-5-7-22(17-19)31-4/h5-17H,1-4H3.
What are the key properties of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 431.49 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4000036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).