6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid

C27H22ClN3O5 — CID 90327488

IUPAC6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C27H22ClN3O5/c1-15-17-12-24(19(28)13-23(17)36-25(15)27(33)34)35-22-8-9-29-14-18(22)26(32)31-11-10-30(16-6-7-16)20-4-2-3-5-21(20)31/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,33,34)
InChIKeyMEVXQVCFUKETIW-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.91
Rot. Bonds5

About 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid

6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 90327488) has the molecular formula C27H22ClN3O5 and a molecular weight of 503.94 g/mol. Its IUPAC name is 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID90327488
Molecular FormulaC27H22ClN3O5
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC Name6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C27H22ClN3O5/c1-15-17-12-24(19(28)13-23(17)36-25(15)27(33)34)35-22-8-9-29-14-18(22)26(32)31-11-10-30(16-6-7-16)20-4-2-3-5-21(20)31/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,33,34)
InChIKeyMEVXQVCFUKETIW-UHFFFAOYSA-N
XLogP5.91
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid (CID 90327488) is 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12.
What is the InChIKey of 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is MEVXQVCFUKETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5/c1-15-17-12-24(19(28)13-23(17)36-25(15)27(33)34)35-22-8-9-29-14-18(22)26(32)31-11-10-30(16-6-7-16)20-4-2-3-5-21(20)31/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,33,34).
What are the key properties of 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid?
6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 503.94 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 90327488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).