2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid

C18H13ClN4O5 — CID 10222644

IUPAC2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)c(Cl)c1
InChIInChI=1S/C18H13ClN4O5/c19-12-8-11(28-9-16(24)25)2-4-13(12)22-18(27)23-17(26)10-1-3-14-15(7-10)21-6-5-20-14/h1-8H,9H2,(H,24,25)(H2,22,23,26,27)
InChIKeyXAIMIQLXDJMXJL-UHFFFAOYSA-N
MW400.78 g/mol
LogP2.71
Rot. Bonds5

About 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid

2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid (PubChem CID 10222644) has the molecular formula C18H13ClN4O5 and a molecular weight of 400.78 g/mol. Its IUPAC name is 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid
PubChem CID10222644
Molecular FormulaC18H13ClN4O5
Molecular Weight400.78 g/mol
Exact Mass400.06
IUPAC Name2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)c(Cl)c1
InChIInChI=1S/C18H13ClN4O5/c19-12-8-11(28-9-16(24)25)2-4-13(12)22-18(27)23-17(26)10-1-3-14-15(7-10)21-6-5-20-14/h1-8H,9H2,(H,24,25)(H2,22,23,26,27)
InChIKeyXAIMIQLXDJMXJL-UHFFFAOYSA-N
XLogP2.71
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)benzoic acid
CID 69461730
ethyl 2-[2-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetate
CID 22647655
3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid
CID 69462135
propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate
CID 10179937
2-propoxy-4-(quinoxaline-6-carbonylcarbamoylamino)benzoic acid
CID 69463704
2-[2-[(2-chloro-4-iodophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 107607069
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241
(2-benzamido-2-oxoethyl) quinoxaline-6-carboxylate
CID 7676886
2-[4-(aminomethyl)-3-chlorophenoxy]acetic acid
CID 102723879
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
2-quinoxalin-6-yloxyacetate
CID 3520024
bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
CID 139053943

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid (CID 10222644) is 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is XAIMIQLXDJMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5/c19-12-8-11(28-9-16(24)25)2-4-13(12)22-18(27)23-17(26)10-1-3-14-15(7-10)21-6-5-20-14/h1-8H,9H2,(H,24,25)(H2,22,23,26,27).
What are the key properties of 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid?
2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 400.78 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 10222644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).