N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide

C18H16N2O5 — CID 56823289

IUPACN-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1NC(C)=O
InChIInChI=1S/C18H16N2O5/c1-12(21)19-16-11-14(7-9-18(16)25-2)17(22)8-6-13-4-3-5-15(10-13)20(23)24/h3-11H,1-2H3,(H,19,21)/b8-6+
InChIKeyUBIXPORPDGMHHC-SOFGYWHQSA-N
MW340.34 g/mol
LogP3.46
Rot. Bonds6

About N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide

N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 56823289) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID56823289
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC NameN-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1NC(C)=O
InChIInChI=1S/C18H16N2O5/c1-12(21)19-16-11-14(7-9-18(16)25-2)17(22)8-6-13-4-3-5-15(10-13)20(23)24/h3-11H,1-2H3,(H,19,21)/b8-6+
InChIKeyUBIXPORPDGMHHC-SOFGYWHQSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 142654600
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139593955
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide (CID 56823289) is N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide is COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1NC(C)=O.
What is the InChIKey of N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is UBIXPORPDGMHHC-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(21)19-16-11-14(7-9-18(16)25-2)17(22)8-6-13-4-3-5-15(10-13)20(23)24/h3-11H,1-2H3,(H,19,21)/b8-6+.
What are the key properties of N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 340.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 56823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).