2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid

C29H26ClN3O5 — CID 71265840

IUPAC2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1NCCC2)c1ccccc1Cl
InChIInChI=1S/C29H26ClN3O5/c1-17(20-5-2-3-7-24(20)30)37-29(36)33-25-16-32-38-28(25)23-13-12-21(22-6-4-14-31-27(22)23)19-10-8-18(9-11-19)15-26(34)35/h2-3,5,7-13,16-17,31H,4,6,14-15H2,1H3,(H,33,36)(H,34,35)
InChIKeyWBWGNXGJESDXPD-UHFFFAOYSA-N
MW532.00 g/mol
LogP6.96
Rot. Bonds7

About 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid

2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid (PubChem CID 71265840) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
PubChem CID71265840
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Name2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1NCCC2)c1ccccc1Cl
InChIInChI=1S/C29H26ClN3O5/c1-17(20-5-2-3-7-24(20)30)37-29(36)33-25-16-32-38-28(25)23-13-12-21(22-6-4-14-31-27(22)23)19-10-8-18(9-11-19)15-26(34)35/h2-3,5,7-13,16-17,31H,4,6,14-15H2,1H3,(H,33,36)(H,34,35)
InChIKeyWBWGNXGJESDXPD-UHFFFAOYSA-N
XLogP6.96
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid (CID 71265840) is 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1NCCC2)c1ccccc1Cl.
What is the InChIKey of 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid?
The InChIKey is WBWGNXGJESDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-17(20-5-2-3-7-24(20)30)37-29(36)33-25-16-32-38-28(25)23-13-12-21(22-6-4-14-31-27(22)23)19-10-8-18(9-11-19)15-26(34)35/h2-3,5,7-13,16-17,31H,4,6,14-15H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid?
2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid has a molecular weight of 532.00 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 71265840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).