1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C34H35NO3 — CID 66578738

IUPAC1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1/C=C/C(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C34H35NO3/c1-22(2)26-8-6-25(7-9-26)21-23(3)5-18-31-24(4)35-38-32(31)29-12-10-27(11-13-29)28-14-16-30(17-15-28)34(19-20-34)33(36)37/h5-18,22-23H,19-21H2,1-4H3,(H,36,37)/b18-5+
InChIKeyQFMTXDFKEFIXEV-BLLMUTORSA-N
MW505.66 g/mol
LogP8.45
Rot. Bonds9

About 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578738) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66578738
Molecular FormulaC34H35NO3
Molecular Weight505.66 g/mol
Exact Mass505.26
IUPAC Name1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1/C=C/C(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C34H35NO3/c1-22(2)26-8-6-25(7-9-26)21-23(3)5-18-31-24(4)35-38-32(31)29-12-10-27(11-13-29)28-14-16-30(17-15-28)34(19-20-34)33(36)37/h5-18,22-23H,19-21H2,1-4H3,(H,36,37)/b18-5+
InChIKeyQFMTXDFKEFIXEV-BLLMUTORSA-N
XLogP8.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578738) is 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1/C=C/C(C)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QFMTXDFKEFIXEV-BLLMUTORSA-N. The full InChI is InChI=1S/C34H35NO3/c1-22(2)26-8-6-25(7-9-26)21-23(3)5-18-31-24(4)35-38-32(31)29-12-10-27(11-13-29)28-14-16-30(17-15-28)34(19-20-34)33(36)37/h5-18,22-23H,19-21H2,1-4H3,(H,36,37)/b18-5+.
What are the key properties of 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.66 g/mol, XLogP of 8.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[(E)-3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).