6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C30H25ClN2O6 — CID 159340474

IUPAC6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)nc2)c(C)n1
InChIInChI=1S/C30H25ClN2O6/c1-17-22(9-10-29(33-17)37-2)19-3-6-20(32-16-19)13-26(34)18-4-7-21(8-5-18)39-28-15-27-24(14-25(28)31)23(30(35)36)11-12-38-27/h3-10,14-16,23H,11-13H2,1-2H3,(H,35,36)
InChIKeyHTYJXMYHDTTWMU-UHFFFAOYSA-N
MW544.99 g/mol
LogP6.28
Rot. Bonds8

About 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 159340474) has the molecular formula C30H25ClN2O6 and a molecular weight of 544.99 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID159340474
Molecular FormulaC30H25ClN2O6
Molecular Weight544.99 g/mol
Exact Mass544.14
IUPAC Name6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)nc2)c(C)n1
InChIInChI=1S/C30H25ClN2O6/c1-17-22(9-10-29(33-17)37-2)19-3-6-20(32-16-19)13-26(34)18-4-7-21(8-5-18)39-28-15-27-24(14-25(28)31)23(30(35)36)11-12-38-27/h3-10,14-16,23H,11-13H2,1-2H3,(H,35,36)
InChIKeyHTYJXMYHDTTWMU-UHFFFAOYSA-N
XLogP6.28
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 159340474) is 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)nc2)c(C)n1.
What is the InChIKey of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is HTYJXMYHDTTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O6/c1-17-22(9-10-29(33-17)37-2)19-3-6-20(32-16-19)13-26(34)18-4-7-21(8-5-18)39-28-15-27-24(14-25(28)31)23(30(35)36)11-12-38-27/h3-10,14-16,23H,11-13H2,1-2H3,(H,35,36).
What are the key properties of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 544.99 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 159340474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).