5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid

C21H22ClNO5 — CID 68850006

IUPAC5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C21H22ClNO5/c1-13(2)28-19-6-4-14(11-17(19)21(25)26)15-3-5-16(18(22)12-15)20(24)23-7-9-27-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,25,26)
InChIKeyQRDKYUZMWFVSOZ-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.96
Rot. Bonds5

About 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid

5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 68850006) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID68850006
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C21H22ClNO5/c1-13(2)28-19-6-4-14(11-17(19)21(25)26)15-3-5-16(18(22)12-15)20(24)23-7-9-27-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,25,26)
InChIKeyQRDKYUZMWFVSOZ-UHFFFAOYSA-N
XLogP3.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid (CID 68850006) is 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is QRDKYUZMWFVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13(2)28-19-6-4-14(11-17(19)21(25)26)15-3-5-16(18(22)12-15)20(24)23-7-9-27-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid?
5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 403.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 68850006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).