3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

C20H20ClNO5 — CID 90717117

IUPAC3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(Cc1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H20ClNO5/c1-20(2,3)27-19(25)22-16(18(23)24)12-13-8-10-14(11-9-13)26-17-7-5-4-6-15(17)21/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyYZWCNXQZZDYGNI-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.14
Rot. Bonds5

About 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 90717117) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
PubChem CID90717117
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(Cc1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H20ClNO5/c1-20(2,3)27-19(25)22-16(18(23)24)12-13-8-10-14(11-9-13)26-17-7-5-4-6-15(17)21/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyYZWCNXQZZDYGNI-UHFFFAOYSA-N
XLogP5.14
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-chlorophenoxy)phenyl]methylsulfanyl]acetamide
CID 11558602
3-[4-(2-chlorophenoxy)phenyl]-2-phenylpropanoic acid
CID 22684959
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
[4-(2-chlorophenoxy)phenyl]methanamine
CID 5152206
1-chloro-2-(4-methylsulfanylphenoxy)benzene
CID 141024023
azane;1-chloro-2-phenoxybenzene
CID 68980819
2-[4-(2-chlorophenoxy)phenyl]ethanamine
CID 20993672
1-[4-(2-chlorophenoxy)phenyl]-3-imidazol-1-ylpropan-2-one
CID 70587638
2-chloro-4-(2-chlorophenoxy)benzoic acid
CID 62946411
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The IUPAC name of 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 90717117) is 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.
What is the SMILES notation for 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The canonical SMILES for 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is CC(C)(C)OC(=O)N=C(Cc1ccc(Oc2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The InChIKey is YZWCNXQZZDYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-20(2,3)27-19(25)22-16(18(23)24)12-13-8-10-14(11-9-13)26-17-7-5-4-6-15(17)21/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 389.84 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is sourced from PubChem (CID 90717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).