2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid

C28H20ClNO5 — CID 142669299

IUPAC2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc(-c3ccc(OCc4ccc(Cl)cc4)cc3)c3cccc2-3)cc1
InChIInChI=1S/C28H20ClNO5/c29-21-10-4-18(5-11-21)16-33-22-14-8-20(9-15-22)28-25-3-1-2-24(25)27(30-35-28)19-6-12-23(13-7-19)34-17-26(31)32/h1-15H,16-17H2,(H,31,32)
InChIKeyVLRBUWIXYILXMV-UHFFFAOYSA-N
MW485.92 g/mol
LogP6.81
Rot. Bonds8

About 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid

2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid (PubChem CID 142669299) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid
PubChem CID142669299
Molecular FormulaC28H20ClNO5
Molecular Weight485.92 g/mol
Exact Mass485.10
IUPAC Name2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc(-c3ccc(OCc4ccc(Cl)cc4)cc3)c3cccc2-3)cc1
InChIInChI=1S/C28H20ClNO5/c29-21-10-4-18(5-11-21)16-33-22-14-8-20(9-15-22)28-25-3-1-2-24(25)27(30-35-28)19-6-12-23(13-7-19)34-17-26(31)32/h1-15H,16-17H2,(H,31,32)
InChIKeyVLRBUWIXYILXMV-UHFFFAOYSA-N
XLogP6.81
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid (CID 142669299) is 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2noc(-c3ccc(OCc4ccc(Cl)cc4)cc3)c3cccc2-3)cc1.
What is the InChIKey of 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid?
The InChIKey is VLRBUWIXYILXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO5/c29-21-10-4-18(5-11-21)16-33-22-14-8-20(9-15-22)28-25-3-1-2-24(25)27(30-35-28)19-6-12-23(13-7-19)34-17-26(31)32/h1-15H,16-17H2,(H,31,32).
What are the key properties of 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid?
2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid has a molecular weight of 485.92 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 142669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).