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

C30H27NO4 — CID 66577258

IUPAC1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(=O)CCCc1ccccc1
InChIInChI=1S/C30H27NO4/c1-20-27(26(32)9-5-8-21-6-3-2-4-7-21)28(35-31-20)24-12-10-22(11-13-24)23-14-16-25(17-15-23)30(18-19-30)29(33)34/h2-4,6-7,10-17H,5,8-9,18-19H2,1H3,(H,33,34)
InChIKeyNFDRJHIVQVODBA-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.64
Rot. Bonds9

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

1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66577258) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66577258
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(=O)CCCc1ccccc1
InChIInChI=1S/C30H27NO4/c1-20-27(26(32)9-5-8-21-6-3-2-4-7-21)28(35-31-20)24-12-10-22(11-13-24)23-14-16-25(17-15-23)30(18-19-30)29(33)34/h2-4,6-7,10-17H,5,8-9,18-19H2,1H3,(H,33,34)
InChIKeyNFDRJHIVQVODBA-UHFFFAOYSA-N
XLogP6.64
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66577258) is 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)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-carboxylic acid?
The InChIKey is NFDRJHIVQVODBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-20-27(26(32)9-5-8-21-6-3-2-4-7-21)28(35-31-20)24-12-10-22(11-13-24)23-14-16-25(17-15-23)30(18-19-30)29(33)34/h2-4,6-7,10-17H,5,8-9,18-19H2,1H3,(H,33,34).
What are the key properties of 1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 66577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).