2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

C33H30N2O3 — CID 66578683

IUPAC2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCCN(c1ccc2ccccc2c1)c1c(C)noc1-c1ccc(-c2ccc(C3(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C33H30N2O3/c1-3-35(29-17-14-23-6-4-5-7-27(23)20-29)31-22(2)34-38-32(31)26-10-8-24(9-11-26)25-12-15-28(16-13-25)33(18-19-33)21-30(36)37/h4-17,20H,3,18-19,21H2,1-2H3,(H,36,37)
InChIKeyHJIQYGQHHXUSMI-UHFFFAOYSA-N
MW502.61 g/mol
LogP8.13
Rot. Bonds8

About 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (PubChem CID 66578683) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
PubChem CID66578683
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCCN(c1ccc2ccccc2c1)c1c(C)noc1-c1ccc(-c2ccc(C3(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C33H30N2O3/c1-3-35(29-17-14-23-6-4-5-7-27(23)20-29)31-22(2)34-38-32(31)26-10-8-24(9-11-26)25-12-15-28(16-13-25)33(18-19-33)21-30(36)37/h4-17,20H,3,18-19,21H2,1-2H3,(H,36,37)
InChIKeyHJIQYGQHHXUSMI-UHFFFAOYSA-N
XLogP8.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (CID 66578683) is 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is CCN(c1ccc2ccccc2c1)c1c(C)noc1-c1ccc(-c2ccc(C3(CC(=O)O)CC3)cc2)cc1.
What is the InChIKey of 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The InChIKey is HJIQYGQHHXUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-3-35(29-17-14-23-6-4-5-7-27(23)20-29)31-22(2)34-38-32(31)26-10-8-24(9-11-26)25-12-15-28(16-13-25)33(18-19-33)21-30(36)37/h4-17,20H,3,18-19,21H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid has a molecular weight of 502.61 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-[ethyl(naphthalen-2-yl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66578683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).