3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid

C30H34Cl2N2O5 — CID 138602515

IUPAC3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid
SMILESCCC1(COc2cc(C)cc(C(=O)O)c2)CCC(C)(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C30H34Cl2N2O5/c1-4-30(17-37-21-12-18(2)11-20(13-21)28(35)36)9-7-29(3,8-10-30)38-16-22-26(34-39-27(22)19-5-6-19)25-23(31)14-33-15-24(25)32/h11-15,19H,4-10,16-17H2,1-3H3,(H,35,36)
InChIKeyZVPASBVOWNWXMD-UHFFFAOYSA-N
MW573.52 g/mol
LogP8.25
Rot. Bonds10

About 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid (PubChem CID 138602515) has the molecular formula C30H34Cl2N2O5 and a molecular weight of 573.52 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid
PubChem CID138602515
Molecular FormulaC30H34Cl2N2O5
Molecular Weight573.52 g/mol
Exact Mass572.18
IUPAC Name3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid
SMILESCCC1(COc2cc(C)cc(C(=O)O)c2)CCC(C)(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C30H34Cl2N2O5/c1-4-30(17-37-21-12-18(2)11-20(13-21)28(35)36)9-7-29(3,8-10-30)38-16-22-26(34-39-27(22)19-5-6-19)25-23(31)14-33-15-24(25)32/h11-15,19H,4-10,16-17H2,1-3H3,(H,35,36)
InChIKeyZVPASBVOWNWXMD-UHFFFAOYSA-N
XLogP8.25
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138602458
7-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]isoquinoline-3-carboxylic acid
CID 138602507
2-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-8-methoxyquinoline-6-carboxylic acid
CID 138602028
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 138584783
6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-ethoxy-8-fluoroquinoline-2-carboxylic acid
CID 138585139
2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
CID 138584936
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
CID 134458105
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
1-cyclopropyl-5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyrazole-3-carboxylic acid
CID 138602413
3-[[1-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methoxy]-5-methoxybenzoic acid
CID 170170837
6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid
CID 155027308
3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-1-(cyclopropylmethyl)-4-methylpyrazole-5-carboxylic acid
CID 138602566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid?
The IUPAC name of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid (CID 138602515) is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid?
The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid is CCC1(COc2cc(C)cc(C(=O)O)c2)CCC(C)(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)CC1.
What is the InChIKey of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid?
The InChIKey is ZVPASBVOWNWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O5/c1-4-30(17-37-21-12-18(2)11-20(13-21)28(35)36)9-7-29(3,8-10-30)38-16-22-26(34-39-27(22)19-5-6-19)25-23(31)14-33-15-24(25)32/h11-15,19H,4-10,16-17H2,1-3H3,(H,35,36).
What are the key properties of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid?
3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid has a molecular weight of 573.52 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-ethyl-4-methylcyclohexyl]methoxy]-5-methylbenzoic acid is sourced from PubChem (CID 138602515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).