(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C17H15ClN2O5 — CID 5343902

IUPAC(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15ClN2O5/c1-24-16-6-3-11(9-17(16)25-2)15(21)7-8-19-13-5-4-12(18)10-14(13)20(22)23/h3-10,19H,1-2H3/b8-7+
InChIKeyXTTXOJFKPVNGKM-BQYQJAHWSA-N
MW362.77 g/mol
LogP4.07
Rot. Bonds7

About (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 5343902) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID5343902
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15ClN2O5/c1-24-16-6-3-11(9-17(16)25-2)15(21)7-8-19-13-5-4-12(18)10-14(13)20(22)23/h3-10,19H,1-2H3/b8-7+
InChIKeyXTTXOJFKPVNGKM-BQYQJAHWSA-N
XLogP4.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
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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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 154182907
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 118495931
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 5343902) is (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XTTXOJFKPVNGKM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-24-16-6-3-11(9-17(16)25-2)15(21)7-8-19-13-5-4-12(18)10-14(13)20(22)23/h3-10,19H,1-2H3/b8-7+.
What are the key properties of (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 362.77 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5343902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).