[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate

C29H21NO5S — CID 39920908

IUPAC[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H21NO5S/c1-20-16-18-23(19-17-20)29(32)35-27(22-12-6-3-7-13-22)28(26(31)21-10-4-2-5-11-21)36-25-15-9-8-14-24(25)30(33)34/h2-19H,1H3/b28-27+
InChIKeyZUIQQJYPHQRZRB-BYYHNAKLSA-N
MW495.56 g/mol
LogP7.10
Rot. Bonds8

About [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate

[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate (PubChem CID 39920908) has the molecular formula C29H21NO5S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
PubChem CID39920908
Molecular FormulaC29H21NO5S
Molecular Weight495.56 g/mol
Exact Mass495.11
IUPAC Name[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H21NO5S/c1-20-16-18-23(19-17-20)29(32)35-27(22-12-6-3-7-13-22)28(26(31)21-10-4-2-5-11-21)36-25-15-9-8-14-24(25)30(33)34/h2-19H,1H3/b28-27+
InChIKeyZUIQQJYPHQRZRB-BYYHNAKLSA-N
XLogP7.10
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 6200519
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
CID 170059422
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[(E)-2-benzoyloxy-1,2-bis(2-methylphenyl)ethenyl] benzoate
CID 134263023
[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836822
N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
CID 71382967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
CID 25387495

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate?
The IUPAC name of [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate (CID 39920908) is [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate.
What is the SMILES notation for [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate?
The canonical SMILES for [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate is Cc1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate?
The InChIKey is ZUIQQJYPHQRZRB-BYYHNAKLSA-N. The full InChI is InChI=1S/C29H21NO5S/c1-20-16-18-23(19-17-20)29(32)35-27(22-12-6-3-7-13-22)28(26(31)21-10-4-2-5-11-21)36-25-15-9-8-14-24(25)30(33)34/h2-19H,1H3/b28-27+.
What are the key properties of [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate?
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate has a molecular weight of 495.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate is sourced from PubChem (CID 39920908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).