2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid

C27H22ClN3O5 — CID 71266050

IUPAC2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc2c(c1)NCc1cc(CC(=O)O)ccc1-2)c1ccccc1Cl
InChIInChI=1S/C27H22ClN3O5/c1-15(19-4-2-3-5-22(19)28)35-27(34)31-24-14-30-36-26(24)17-7-9-21-20-8-6-16(11-25(32)33)10-18(20)13-29-23(21)12-17/h2-10,12,14-15,29H,11,13H2,1H3,(H,31,34)(H,32,33)
InChIKeyUTPFHGCXKODGNX-UHFFFAOYSA-N
MW503.94 g/mol
LogP6.52
Rot. Bonds6

About 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid

2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid (PubChem CID 71266050) has the molecular formula C27H22ClN3O5 and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
PubChem CID71266050
Molecular FormulaC27H22ClN3O5
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC Name2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc2c(c1)NCc1cc(CC(=O)O)ccc1-2)c1ccccc1Cl
InChIInChI=1S/C27H22ClN3O5/c1-15(19-4-2-3-5-22(19)28)35-27(34)31-24-14-30-36-26(24)17-7-9-21-20-8-6-16(11-25(32)33)10-18(20)13-29-23(21)12-17/h2-10,12,14-15,29H,11,13H2,1H3,(H,31,34)(H,32,33)
InChIKeyUTPFHGCXKODGNX-UHFFFAOYSA-N
XLogP6.52
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid?
The IUPAC name of 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid (CID 71266050) is 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc2c(c1)NCc1cc(CC(=O)O)ccc1-2)c1ccccc1Cl.
What is the InChIKey of 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid?
The InChIKey is UTPFHGCXKODGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5/c1-15(19-4-2-3-5-22(19)28)35-27(34)31-24-14-30-36-26(24)17-7-9-21-20-8-6-16(11-25(32)33)10-18(20)13-29-23(21)12-17/h2-10,12,14-15,29H,11,13H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid?
2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid has a molecular weight of 503.94 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-5,6-dihydrophenanthridin-8-yl]acetic acid is sourced from PubChem (CID 71266050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).