(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

C16H12ClNO5 — CID 9447993

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C16H12ClNO5/c1-23-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18(21)22/h2-9,20H,1H3/b7-6+
InChIKeyZXGQMOPSYPFAEN-VOTSOKGWSA-N
MW333.73 g/mol
LogP3.86
Rot. Bonds5

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 9447993) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID9447993
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C16H12ClNO5/c1-23-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18(21)22/h2-9,20H,1H3/b7-6+
InChIKeyZXGQMOPSYPFAEN-VOTSOKGWSA-N
XLogP3.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.86
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-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 127051469
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 9447993) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZXGQMOPSYPFAEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-23-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18(21)22/h2-9,20H,1H3/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 333.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9447993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).