[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium

C36H42CrN2O4 — CID 135004572

IUPAC[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C36H42N2O4.Cr/c1-6-41-35(39)34-33(26-18-20-29(40-5)21-19-26)31(38(37-34)28-15-11-8-12-16-28)24-42-32-23-25(2)17-22-30(32)36(3,4)27-13-9-7-10-14-27;/h7-16,18-21,25,30-33H,6,17,22-23H2,1-5H3;/t25-,30-,31-,32-,33-;/m1./s1
InChIKeyIURHZCHTHFYQHW-KRVXDZFQSA-N
MW618.74 g/mol
LogP7.06
Rot. Bonds10

About [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium

[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (PubChem CID 135004572) has the molecular formula C36H42CrN2O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium.

Molecular Properties

Compound Name[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
PubChem CID135004572
Molecular FormulaC36H42CrN2O4
Molecular Weight618.74 g/mol
Exact Mass618.25
IUPAC Name[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C36H42N2O4.Cr/c1-6-41-35(39)34-33(26-18-20-29(40-5)21-19-26)31(38(37-34)28-15-11-8-12-16-28)24-42-32-23-25(2)17-22-30(32)36(3,4)27-13-9-7-10-14-27;/h7-16,18-21,25,30-33H,6,17,22-23H2,1-5H3;/t25-,30-,31-,32-,33-;/m1./s1
InChIKeyIURHZCHTHFYQHW-KRVXDZFQSA-N
XLogP7.06
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The IUPAC name of [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (CID 135004572) is [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium.
What is the SMILES notation for [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The canonical SMILES for [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium is CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The InChIKey is IURHZCHTHFYQHW-KRVXDZFQSA-N. The full InChI is InChI=1S/C36H42N2O4.Cr/c1-6-41-35(39)34-33(26-18-20-29(40-5)21-19-26)31(38(37-34)28-15-11-8-12-16-28)24-42-32-23-25(2)17-22-30(32)36(3,4)27-13-9-7-10-14-27;/h7-16,18-21,25,30-33H,6,17,22-23H2,1-5H3;/t25-,30-,31-,32-,33-;/m1./s1.
What are the key properties of [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium has a molecular weight of 618.74 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium is sourced from PubChem (CID 135004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).