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

C30H31NO4 — CID 126659601

IUPAC1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC1=NOC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C1COC(C)Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-20(18-22-6-4-3-5-7-22)34-19-27-21(2)31-35-28(27)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(16-17-30)29(32)33/h3-15,20,27-28H,16-19H2,1-2H3,(H,32,33)
InChIKeyCXKZNBBAEVBODB-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.18
Rot. Bonds9

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

1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126659601) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID126659601
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC1=NOC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C1COC(C)Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-20(18-22-6-4-3-5-7-22)34-19-27-21(2)31-35-28(27)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(16-17-30)29(32)33/h3-15,20,27-28H,16-19H2,1-2H3,(H,32,33)
InChIKeyCXKZNBBAEVBODB-UHFFFAOYSA-N
XLogP6.18
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.18
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-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 126659601) is 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC1=NOC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C1COC(C)Cc1ccccc1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CXKZNBBAEVBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-20(18-22-6-4-3-5-7-22)34-19-27-21(2)31-35-28(27)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(16-17-30)29(32)33/h3-15,20,27-28H,16-19H2,1-2H3,(H,32,33).
What are the key properties of 1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 6.18, 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-(1-phenylpropan-2-yloxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126659601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).