2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate

C25H29NO2 — CID 95167392

IUPAC2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=CC(Nc2ccc(C)cc2)=C(C(=O)OCC(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H29NO2/c1-17(2)16-28-25(27)24-22(20-8-6-5-7-9-20)14-19(4)15-23(24)26-21-12-10-18(3)11-13-21/h5-13,15,17,22,26H,14,16H2,1-4H3/t22-/m0/s1
InChIKeyQXDRPHBIIOOOLQ-QFIPXVFZSA-N
MW375.51 g/mol
LogP5.99
Rot. Bonds6

About 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate

2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 95167392) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID95167392
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=CC(Nc2ccc(C)cc2)=C(C(=O)OCC(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H29NO2/c1-17(2)16-28-25(27)24-22(20-8-6-5-7-9-20)14-19(4)15-23(24)26-21-12-10-18(3)11-13-21/h5-13,15,17,22,26H,14,16H2,1-4H3/t22-/m0/s1
InChIKeyQXDRPHBIIOOOLQ-QFIPXVFZSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methylpropyl 2-benzoylbenzoate
CID 142743650
ethyl 6-ethyl-2-oxo-4-phenyl-3,4-dihydropyran-5-carboxylate
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diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate (CID 95167392) is 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate is CC1=CC(Nc2ccc(C)cc2)=C(C(=O)OCC(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QXDRPHBIIOOOLQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29NO2/c1-17(2)16-28-25(27)24-22(20-8-6-5-7-9-20)14-19(4)15-23(24)26-21-12-10-18(3)11-13-21/h5-13,15,17,22,26H,14,16H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate?
2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 95167392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).