(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one

C24H25NO4S — CID 170076801

IUPAC(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one
SMILESCC/C=C/C(=O)C(C)Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)o1
InChIInChI=1S/C24H25NO4S/c1-5-6-7-21(26)16(2)30-24-25-22(17-8-12-19(27-3)13-9-17)23(29-24)18-10-14-20(28-4)15-11-18/h6-16H,5H2,1-4H3/b7-6+
InChIKeyCXECYPZRKRUULB-VOTSOKGWSA-N
MW423.53 g/mol
LogP6.04
Rot. Bonds9

About (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one

(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one (PubChem CID 170076801) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one
PubChem CID170076801
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one
SMILESCC/C=C/C(=O)C(C)Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)o1
InChIInChI=1S/C24H25NO4S/c1-5-6-7-21(26)16(2)30-24-25-22(17-8-12-19(27-3)13-9-17)23(29-24)18-10-14-20(28-4)15-11-18/h6-16H,5H2,1-4H3/b7-6+
InChIKeyCXECYPZRKRUULB-VOTSOKGWSA-N
XLogP6.04
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one with MolForge

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409096
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
2-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
1-[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]ethanol
CID 70885356
4,5-bis(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid
CID 141107611
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378053
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378056
2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole
CID 170073742
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
CID 21408669
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7266233

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one?
The IUPAC name of (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one (CID 170076801) is (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one.
What is the SMILES notation for (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one?
The canonical SMILES for (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one is CC/C=C/C(=O)C(C)Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)o1.
What is the InChIKey of (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one?
The InChIKey is CXECYPZRKRUULB-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-5-6-7-21(26)16(2)30-24-25-22(17-8-12-19(27-3)13-9-17)23(29-24)18-10-14-20(28-4)15-11-18/h6-16H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one?
(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one has a molecular weight of 423.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one is sourced from PubChem (CID 170076801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).