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

C18H17NO6 — CID 10593464

IUPAC(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-11-9-13(17(24-2)18(16)25-3)15(20)10-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b10-8+
InChIKeyDTYLTVAPPXGTNT-CSKARUKUSA-N
MW343.34 g/mol
LogP3.52
Rot. Bonds7

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

(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10593464) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10593464
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-11-9-13(17(24-2)18(16)25-3)15(20)10-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b10-8+
InChIKeyDTYLTVAPPXGTNT-CSKARUKUSA-N
XLogP3.52
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 10593464) is (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DTYLTVAPPXGTNT-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-16-11-9-13(17(24-2)18(16)25-3)15(20)10-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b10-8+.
What are the key properties of (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 343.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10593464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).