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

C32H26N2O3 — CID 160814310

IUPAC1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H26N2O3/c1-21-29(19-22-4-2-5-26(18-22)27-6-3-17-33-20-27)30(37-34-21)25-9-7-23(8-10-25)24-11-13-28(14-12-24)32(15-16-32)31(35)36/h2-14,17-18,20H,15-16,19H2,1H3,(H,35,36)
InChIKeySESACGGCNVMNBO-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.09
Rot. Bonds7

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

1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 160814310) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID160814310
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H26N2O3/c1-21-29(19-22-4-2-5-26(18-22)27-6-3-17-33-20-27)30(37-34-21)25-9-7-23(8-10-25)24-11-13-28(14-12-24)32(15-16-32)31(35)36/h2-14,17-18,20H,15-16,19H2,1H3,(H,35,36)
InChIKeySESACGGCNVMNBO-UHFFFAOYSA-N
XLogP7.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.09
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-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 160814310) is 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SESACGGCNVMNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-21-29(19-22-4-2-5-26(18-22)27-6-3-17-33-20-27)30(37-34-21)25-9-7-23(8-10-25)24-11-13-28(14-12-24)32(15-16-32)31(35)36/h2-14,17-18,20H,15-16,19H2,1H3,(H,35,36).
What are the key properties of 1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 7.09, 7 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-[(3-pyridin-3-ylphenyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160814310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).