2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid

C20H20ClNO5 — CID 120547587

IUPAC2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClNO5/c21-15-6-8-16(9-7-15)27-17-5-1-3-13(11-17)19(23)22-18(20(24)25)14-4-2-10-26-12-14/h1,3,5-9,11,14,18H,2,4,10,12H2,(H,22,23)(H,24,25)
InChIKeyVTHFUYGXZHYEHT-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.74
Rot. Bonds6

About 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid

2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547587) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547587
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClNO5/c21-15-6-8-16(9-7-15)27-17-5-1-3-13(11-17)19(23)22-18(20(24)25)14-4-2-10-26-12-14/h1,3,5-9,11,14,18H,2,4,10,12H2,(H,22,23)(H,24,25)
InChIKeyVTHFUYGXZHYEHT-UHFFFAOYSA-N
XLogP3.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549018
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547587) is 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is VTHFUYGXZHYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c21-15-6-8-16(9-7-15)27-17-5-1-3-13(11-17)19(23)22-18(20(24)25)14-4-2-10-26-12-14/h1,3,5-9,11,14,18H,2,4,10,12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 389.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).