(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one

C25H27NO5 — CID 71653325

IUPAC(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one
SMILESCC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c3c(c2O1)CCC(C)(C)O3
InChIInChI=1S/C25H27NO5/c1-24(2)12-10-17-15-20(23-19(22(17)30-24)11-13-25(3,4)31-23)21(27)9-8-16-6-5-7-18(14-16)26(28)29/h5-9,14-15H,10-13H2,1-4H3/b9-8+
InChIKeyLTVGLALCQISYRC-CMDGGOBGSA-N
MW421.49 g/mol
LogP5.70
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one

(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one (PubChem CID 71653325) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one
PubChem CID71653325
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one
SMILESCC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c3c(c2O1)CCC(C)(C)O3
InChIInChI=1S/C25H27NO5/c1-24(2)12-10-17-15-20(23-19(22(17)30-24)11-13-25(3,4)31-23)21(27)9-8-16-6-5-7-18(14-16)26(28)29/h5-9,14-15H,10-13H2,1-4H3/b9-8+
InChIKeyLTVGLALCQISYRC-CMDGGOBGSA-N
XLogP5.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one (CID 71653325) is (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one is CC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c3c(c2O1)CCC(C)(C)O3.
What is the InChIKey of (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one?
The InChIKey is LTVGLALCQISYRC-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H27NO5/c1-24(2)12-10-17-15-20(23-19(22(17)30-24)11-13-25(3,4)31-23)21(27)9-8-16-6-5-7-18(14-16)26(28)29/h5-9,14-15H,10-13H2,1-4H3/b9-8+.
What are the key properties of (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one?
(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one has a molecular weight of 421.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 71653325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).