6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid

C29H23Cl2NO6 — CID 89222110

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid
SMILESCC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C29H23Cl2NO6/c1-15(2)28-20(27(32-38-28)26-21(30)4-3-5-22(26)31)14-36-18-9-6-16(7-10-18)17-8-11-24-19(12-17)23(33)13-25(37-24)29(34)35/h3-13,15,27,32H,14H2,1-2H3,(H,34,35)
InChIKeyBLJYFRPSICBBPR-UHFFFAOYSA-N
MW552.41 g/mol
LogP7.03
Rot. Bonds7

About 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid (PubChem CID 89222110) has the molecular formula C29H23Cl2NO6 and a molecular weight of 552.41 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid
PubChem CID89222110
Molecular FormulaC29H23Cl2NO6
Molecular Weight552.41 g/mol
Exact Mass551.09
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid
SMILESCC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C29H23Cl2NO6/c1-15(2)28-20(27(32-38-28)26-21(30)4-3-5-22(26)31)14-36-18-9-6-16(7-10-18)17-8-11-24-19(12-17)23(33)13-25(37-24)29(34)35/h3-13,15,27,32H,14H2,1-2H3,(H,34,35)
InChIKeyBLJYFRPSICBBPR-UHFFFAOYSA-N
XLogP7.03
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate
CID 12854073
Ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride
CID 20545549
3-[6-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal
CID 89222100
4-[2-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;ethane
CID 144138151
5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 174990189
4-[2-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 144138152

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid (CID 89222110) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid is CC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid?
The InChIKey is BLJYFRPSICBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO6/c1-15(2)28-20(27(32-38-28)26-21(30)4-3-5-22(26)31)14-36-18-9-6-16(7-10-18)17-8-11-24-19(12-17)23(33)13-25(37-24)29(34)35/h3-13,15,27,32H,14H2,1-2H3,(H,34,35).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid has a molecular weight of 552.41 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 89222110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).