(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C18H13NO4 — CID 34046964

IUPAC(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C18H13NO4/c1-12-15-4-2-3-5-17(15)23-18(12)16(20)11-8-13-6-9-14(10-7-13)19(21)22/h2-11H,1H3/b11-8+
InChIKeyNDFLYPWUVNRUIA-DHZHZOJOSA-N
MW307.31 g/mol
LogP4.55
Rot. Bonds4

About (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 34046964) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID34046964
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C18H13NO4/c1-12-15-4-2-3-5-17(15)23-18(12)16(20)11-8-13-6-9-14(10-7-13)19(21)22/h2-11H,1H3/b11-8+
InChIKeyNDFLYPWUVNRUIA-DHZHZOJOSA-N
XLogP4.55
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[4-[(E)-3-(3-methyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 34046952
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one
CID 60593522
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 34047124
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 34046964) is (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is NDFLYPWUVNRUIA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12-15-4-2-3-5-17(15)23-18(12)16(20)11-8-13-6-9-14(10-7-13)19(21)22/h2-11H,1H3/b11-8+.
What are the key properties of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 307.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 34046964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).