(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H17NO8 — CID 18990372

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H17NO8/c1-25-15-8-11(9-16(26-2)18(15)27-3)13(20)5-4-10-6-12(19(23)24)17(22)14(21)7-10/h4-9,21-22H,1-3H3/b5-4+
InChIKeyDRUCSFHPUMZHFZ-SNAWJCMRSA-N
MW375.33 g/mol
LogP2.93
Rot. Bonds7

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 18990372) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID18990372
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H17NO8/c1-25-15-8-11(9-16(26-2)18(15)27-3)13(20)5-4-10-6-12(19(23)24)17(22)14(21)7-10/h4-9,21-22H,1-3H3/b5-4+
InChIKeyDRUCSFHPUMZHFZ-SNAWJCMRSA-N
XLogP2.93
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 18990372) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DRUCSFHPUMZHFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17NO8/c1-25-15-8-11(9-16(26-2)18(15)27-3)13(20)5-4-10-6-12(19(23)24)17(22)14(21)7-10/h4-9,21-22H,1-3H3/b5-4+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 375.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18990372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).