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

C30H27Cl2NO4 — CID 25132408

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CCCC3C(=O)O)cc1
InChIInChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35)
InChIKeyJIDHQMZZLQPWHY-UHFFFAOYSA-N
MW536.46 g/mol
LogP8.52
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 25132408) has the molecular formula C30H27Cl2NO4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
PubChem CID25132408
Molecular FormulaC30H27Cl2NO4
Molecular Weight536.46 g/mol
Exact Mass535.13
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CCCC3C(=O)O)cc1
InChIInChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35)
InChIKeyJIDHQMZZLQPWHY-UHFFFAOYSA-N
XLogP8.52
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 25132408) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CCCC3C(=O)O)cc1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is JIDHQMZZLQPWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 536.46 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 25132408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).