1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C34H36N2O4 — CID 10459835

IUPAC1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C34H36N2O4/c1-39-30-22-28(23-31(40-2)34(30)38)33(27-16-10-5-11-17-27)36-20-18-35(19-21-36)32(37)24-29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22-23,29,33,38H,18-21,24H2,1-2H3
InChIKeyNFYVOJWAPAHSGP-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.87
Rot. Bonds9

About 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10459835) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10459835
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C34H36N2O4/c1-39-30-22-28(23-31(40-2)34(30)38)33(27-16-10-5-11-17-27)36-20-18-35(19-21-36)32(37)24-29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22-23,29,33,38H,18-21,24H2,1-2H3
InChIKeyNFYVOJWAPAHSGP-UHFFFAOYSA-N
XLogP5.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 10459835) is 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is NFYVOJWAPAHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-39-30-22-28(23-31(40-2)34(30)38)33(27-16-10-5-11-17-27)36-20-18-35(19-21-36)32(37)24-29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22-23,29,33,38H,18-21,24H2,1-2H3.
What are the key properties of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 536.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).