[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

C36H37NO4 — CID 46227279

IUPAC[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C36H37NO4/c1-26(38)40-31-20-16-29(17-21-31)36-35(27-10-4-2-5-11-27)34(32-12-6-7-13-33(32)41-36)28-14-18-30(19-15-28)39-25-24-37-22-8-3-9-23-37/h2,4-7,10-21,34-36H,3,8-9,22-25H2,1H3/t34-,35+,36-/m0/s1
InChIKeyKSNMHXKYNFKFLZ-PDHQKIGBSA-N
MW547.70 g/mol
LogP7.53
Rot. Bonds8

About [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (PubChem CID 46227279) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
PubChem CID46227279
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C36H37NO4/c1-26(38)40-31-20-16-29(17-21-31)36-35(27-10-4-2-5-11-27)34(32-12-6-7-13-33(32)41-36)28-14-18-30(19-15-28)39-25-24-37-22-8-3-9-23-37/h2,4-7,10-21,34-36H,3,8-9,22-25H2,1H3/t34-,35+,36-/m0/s1
InChIKeyKSNMHXKYNFKFLZ-PDHQKIGBSA-N
XLogP7.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (CID 46227279) is [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The InChIKey is KSNMHXKYNFKFLZ-PDHQKIGBSA-N. The full InChI is InChI=1S/C36H37NO4/c1-26(38)40-31-20-16-29(17-21-31)36-35(27-10-4-2-5-11-27)34(32-12-6-7-13-33(32)41-36)28-14-18-30(19-15-28)39-25-24-37-22-8-3-9-23-37/h2,4-7,10-21,34-36H,3,8-9,22-25H2,1H3/t34-,35+,36-/m0/s1.
What are the key properties of [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
[4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate has a molecular weight of 547.70 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is sourced from PubChem (CID 46227279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).