2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid

C13H14ClFN2O4 — CID 136593698

IUPAC2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid
SMILESCC(O)=C(/N=N/c1cc(OC(C)C)c(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c1-6(2)21-11-5-10(9(15)4-8(11)14)16-17-12(7(3)18)13(19)20/h4-6,18H,1-3H3,(H,19,20)/b12-7?,17-16+
InChIKeyNVCWKBJKGOTVHE-MYTOQOCOSA-N
MW316.72 g/mol
LogP4.22
Rot. Bonds5

About 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid

2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid (PubChem CID 136593698) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid
PubChem CID136593698
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid
SMILESCC(O)=C(/N=N/c1cc(OC(C)C)c(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c1-6(2)21-11-5-10(9(15)4-8(11)14)16-17-12(7(3)18)13(19)20/h4-6,18H,1-3H3,(H,19,20)/b12-7?,17-16+
InChIKeyNVCWKBJKGOTVHE-MYTOQOCOSA-N
XLogP4.22
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
CID 141015580
4-chloro-2-fluoro-5-propan-2-yloxybenzenediazonium
CID 11230465
(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)methanol
CID 21200446
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
1-(2-methyl-1,3-dioxolan-2-yl)ethyl N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamate
CID 171985155
3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 70106165
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
5-chloro-2-fluoro-4-propan-2-yloxyaniline
CID 130516814
1-chloro-4-ethenyl-5-fluoro-2-propan-2-yloxybenzene
CID 70136526
1-(4-chloro-5-fluoro-2-propan-2-yloxyphenyl)propan-2-one
CID 83899914
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The IUPAC name of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid (CID 136593698) is 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The canonical SMILES for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid is CC(O)=C(/N=N/c1cc(OC(C)C)c(Cl)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The InChIKey is NVCWKBJKGOTVHE-MYTOQOCOSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-6(2)21-11-5-10(9(15)4-8(11)14)16-17-12(7(3)18)13(19)20/h4-6,18H,1-3H3,(H,19,20)/b12-7?,17-16+.
What are the key properties of 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid?
2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid has a molecular weight of 316.72 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)diazenyl]-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 136593698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).