2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid

C28H25FN2O5 — CID 142768513

IUPAC2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(OCC(OCCF)c2cccc(/C=C/c3cnc4ccccc4n3)c2)c(C(=O)O)c1
InChIInChI=1S/C28H25FN2O5/c1-34-22-11-12-26(23(16-22)28(32)33)36-18-27(35-14-13-29)20-6-4-5-19(15-20)9-10-21-17-30-24-7-2-3-8-25(24)31-21/h2-12,15-17,27H,13-14,18H2,1H3,(H,32,33)/b10-9+
InChIKeyCRBOJWJTYKOYCN-MDZDMXLPSA-N
MW488.52 g/mol
LogP5.61
Rot. Bonds11

About 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid

2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid (PubChem CID 142768513) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid
PubChem CID142768513
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(OCC(OCCF)c2cccc(/C=C/c3cnc4ccccc4n3)c2)c(C(=O)O)c1
InChIInChI=1S/C28H25FN2O5/c1-34-22-11-12-26(23(16-22)28(32)33)36-18-27(35-14-13-29)20-6-4-5-19(15-20)9-10-21-17-30-24-7-2-3-8-25(24)31-21/h2-12,15-17,27H,13-14,18H2,1H3,(H,32,33)/b10-9+
InChIKeyCRBOJWJTYKOYCN-MDZDMXLPSA-N
XLogP5.61
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid with MolForge

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Related Compounds

2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10694890
Methyl 2-(2-quinoxalinyloxy)benzenecarboxylate
CID 3734302
(e)-1-(2',5'-Dimethoxyphenyl)-3-(quinoxalin-6-yl)-2-propen-1-one
CID 57328005
(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-6-ylmethoxy)phenyl]methylidene]pentanoic acid
CID 155514770
2-(2-Quinoxalinyl)phenyl 4-fluorobenzoate
CID 680468
(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid
CID 155531310
Ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate
CID 72793410
2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(6-quinoxalinylmethyl)benzamide
CID 25279750
4-[1-[6-[3-[(2-Methoxyphenyl)methoxy]phenyl]-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172460796
2-[3-Fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
CID 23538343
2-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid
CID 25226327
2-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid
CID 25226695

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid (CID 142768513) is 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid is COc1ccc(OCC(OCCF)c2cccc(/C=C/c3cnc4ccccc4n3)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid?
The InChIKey is CRBOJWJTYKOYCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-34-22-11-12-26(23(16-22)28(32)33)36-18-27(35-14-13-29)20-6-4-5-19(15-20)9-10-21-17-30-24-7-2-3-8-25(24)31-21/h2-12,15-17,27H,13-14,18H2,1H3,(H,32,33)/b10-9+.
What are the key properties of 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid?
2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid has a molecular weight of 488.52 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 142768513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).