[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H21NO7S — CID 4688382

IUPAC[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC
InChIInChI=1S/C23H21NO7S/c1-29-18-12-10-15(14-20(18)30-2)11-13-22(26)31-19-8-5-7-17(25)23(19)32-21-9-4-3-6-16(21)24(27)28/h3-4,6,9-14H,5,7-8H2,1-2H3
InChIKeyWIZBDNRZMVYYJH-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.93
Rot. Bonds8

About [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 4688382) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID4688382
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC
InChIInChI=1S/C23H21NO7S/c1-29-18-12-10-15(14-20(18)30-2)11-13-22(26)31-19-8-5-7-17(25)23(19)32-21-9-4-3-6-16(21)24(27)28/h3-4,6,9-14H,5,7-8H2,1-2H3
InChIKeyWIZBDNRZMVYYJH-UHFFFAOYSA-N
XLogP4.93
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
CID 73320084
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8910672
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20998443
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184968
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19166102

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 4688382) is [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC.
What is the InChIKey of [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is WIZBDNRZMVYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-29-18-12-10-15(14-20(18)30-2)11-13-22(26)31-19-8-5-7-17(25)23(19)32-21-9-4-3-6-16(21)24(27)28/h3-4,6,9-14H,5,7-8H2,1-2H3.
What are the key properties of [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 455.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4688382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).