methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

C34H33NO3 — CID 69334433

IUPACmethyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccccc2c2c1C(C)=C(C)C(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C34H33NO3/c1-23-24(2)34(26-13-6-4-7-14-26,27-16-18-28(19-17-27)35-20-10-5-11-21-35)38-32-29-15-9-8-12-25(29)22-30(31(23)32)33(36)37-3/h4,6-9,12-19,22H,5,10-11,20-21H2,1-3H3
InChIKeyZNZWRFXFNYXICI-UHFFFAOYSA-N
MW503.64 g/mol
LogP7.75
Rot. Bonds4

About methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 69334433) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
PubChem CID69334433
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Namemethyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccccc2c2c1C(C)=C(C)C(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C34H33NO3/c1-23-24(2)34(26-13-6-4-7-14-26,27-16-18-28(19-17-27)35-20-10-5-11-21-35)38-32-29-15-9-8-12-25(29)22-30(31(23)32)33(36)37-3/h4,6-9,12-19,22H,5,10-11,20-21H2,1-3H3
InChIKeyZNZWRFXFNYXICI-UHFFFAOYSA-N
XLogP7.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (CID 69334433) is methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1cc2ccccc2c2c1C(C)=C(C)C(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2.
What is the InChIKey of methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is ZNZWRFXFNYXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO3/c1-23-24(2)34(26-13-6-4-7-14-26,27-16-18-28(19-17-27)35-20-10-5-11-21-35)38-32-29-15-9-8-12-25(29)22-30(31(23)32)33(36)37-3/h4,6-9,12-19,22H,5,10-11,20-21H2,1-3H3.
What are the key properties of methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 69334433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).