1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde

C29H27NO4S — CID 89182571

IUPAC1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1[C@H](O)CS(=O)Cc1ccccc1
InChIInChI=1S/C29H27NO4S/c1-20-27(26(32)18-35(33)17-21-5-3-2-4-6-21)28(34-30-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)29(19-31)15-16-29/h2-14,19,26,32H,15-18H2,1H3/t26-,35?/m1/s1
InChIKeyHBQXMPNDOKSZKH-NAVQMUAQSA-N
MW485.61 g/mol
LogP5.53
Rot. Bonds9

About 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde

1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 89182571) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
PubChem CID89182571
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Name1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1[C@H](O)CS(=O)Cc1ccccc1
InChIInChI=1S/C29H27NO4S/c1-20-27(26(32)18-35(33)17-21-5-3-2-4-6-21)28(34-30-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)29(19-31)15-16-29/h2-14,19,26,32H,15-18H2,1H3/t26-,35?/m1/s1
InChIKeyHBQXMPNDOKSZKH-NAVQMUAQSA-N
XLogP5.53
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (CID 89182571) is 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is Cc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1[C@H](O)CS(=O)Cc1ccccc1.
What is the InChIKey of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The InChIKey is HBQXMPNDOKSZKH-NAVQMUAQSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-20-27(26(32)18-35(33)17-21-5-3-2-4-6-21)28(34-30-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)29(19-31)15-16-29/h2-14,19,26,32H,15-18H2,1H3/t26-,35?/m1/s1.
What are the key properties of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 485.61 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 89182571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).