3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid

C36H32N2O4 — CID 18517964

IUPAC3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1
InChIInChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41)
InChIKeyJIVIODUNZTUQBH-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.16
Rot. Bonds9

About 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid

3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 18517964) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
PubChem CID18517964
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1
InChIInChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41)
InChIKeyJIVIODUNZTUQBH-UHFFFAOYSA-N
XLogP7.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 18663506
CID 18663506
CID 18663507
CID 18663507
CID 21830041
CID 21830041
CID 21830042
CID 21830042
CID 70012245
CID 70012245
CID 70012246
CID 70012246
CID 70013086
CID 70013086
CID 70013087
CID 70013087
CID 70031208
CID 70031208
CID 70031209
CID 70031209
CID 70066273
CID 70066273
CID 70068051
CID 70068051

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid (CID 18517964) is 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is JIVIODUNZTUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41).
What are the key properties of 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 556.66 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 18517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).