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

C30H27NO3 — CID 89182602

IUPAC1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(=O)CCCc1ccccc1
InChIInChI=1S/C30H27NO3/c1-21-28(27(33)9-5-8-22-6-3-2-4-7-22)29(34-31-21)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(20-32)18-19-30/h2-4,6-7,10-17,20H,5,8-9,18-19H2,1H3
InChIKeyRVZNUUSSARFXOL-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.75
Rot. Bonds9

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

1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 89182602) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
PubChem CID89182602
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(=O)CCCc1ccccc1
InChIInChI=1S/C30H27NO3/c1-21-28(27(33)9-5-8-22-6-3-2-4-7-22)29(34-31-21)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(20-32)18-19-30/h2-4,6-7,10-17,20H,5,8-9,18-19H2,1H3
InChIKeyRVZNUUSSARFXOL-UHFFFAOYSA-N
XLogP6.75
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (CID 89182602) is 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is Cc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
The InChIKey is RVZNUUSSARFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-21-28(27(33)9-5-8-22-6-3-2-4-7-22)29(34-31-21)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30(20-32)18-19-30/h2-4,6-7,10-17,20H,5,8-9,18-19H2,1H3.
What are the key properties of 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?
1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 449.55 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 89182602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).