(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C25H25NO5 — CID 71545337

IUPAC(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2O)O1
InChIInChI=1S/C25H25NO5/c1-17(2)6-5-14-25(3)15-13-21-23(31-25)12-10-20(24(21)28)22(27)11-9-18-7-4-8-19(16-18)26(29)30/h4,6-13,15-16,28H,5,14H2,1-3H3/b11-9+
InChIKeyKDNYGWUJTQOFDP-PKNBQFBNSA-N
MW419.48 g/mol
LogP6.11
Rot. Bonds7

About (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 71545337) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID71545337
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2O)O1
InChIInChI=1S/C25H25NO5/c1-17(2)6-5-14-25(3)15-13-21-23(31-25)12-10-20(24(21)28)22(27)11-9-18-7-4-8-19(16-18)26(29)30/h4,6-13,15-16,28H,5,14H2,1-3H3/b11-9+
InChIKeyKDNYGWUJTQOFDP-PKNBQFBNSA-N
XLogP6.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 71545337) is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one is CC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2O)O1.
What is the InChIKey of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is KDNYGWUJTQOFDP-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(2)6-5-14-25(3)15-13-21-23(31-25)12-10-20(24(21)28)22(27)11-9-18-7-4-8-19(16-18)26(29)30/h4,6-13,15-16,28H,5,14H2,1-3H3/b11-9+.
What are the key properties of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 419.48 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71545337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).