(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

C17H14ClNO4S — CID 60603947

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1SC
InChIInChI=1S/C17H14ClNO4S/c1-23-16-9-11(4-8-17(16)24-2)3-7-15(20)12-5-6-13(18)14(10-12)19(21)22/h3-10H,1-2H3/b7-3+
InChIKeyIFGLSWVTGJXLKW-XVNBXDOJSA-N
MW363.82 g/mol
LogP4.87
Rot. Bonds6

About (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 60603947) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID60603947
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1SC
InChIInChI=1S/C17H14ClNO4S/c1-23-16-9-11(4-8-17(16)24-2)3-7-15(20)12-5-6-13(18)14(10-12)19(21)22/h3-10H,1-2H3/b7-3+
InChIKeyIFGLSWVTGJXLKW-XVNBXDOJSA-N
XLogP4.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
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-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 76878234
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (CID 60603947) is (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1SC.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is IFGLSWVTGJXLKW-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-23-16-9-11(4-8-17(16)24-2)3-7-15(20)12-5-6-13(18)14(10-12)19(21)22/h3-10H,1-2H3/b7-3+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 363.82 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 60603947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).