2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol

C28H35NO4 — CID 70653645

IUPAC2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol
SMILESCCCCNC(CO)(CO)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H35NO4/c1-4-5-19-29-27(20-30,21-31)28(22-9-7-6-8-10-22,23-11-15-25(32-2)16-12-23)24-13-17-26(33-3)18-14-24/h6-18,29-31H,4-5,19-21H2,1-3H3
InChIKeyQUWRKVYVTMBALT-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.15
Rot. Bonds12

About 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol

2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol (PubChem CID 70653645) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol
PubChem CID70653645
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol
SMILESCCCCNC(CO)(CO)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H35NO4/c1-4-5-19-29-27(20-30,21-31)28(22-9-7-6-8-10-22,23-11-15-25(32-2)16-12-23)24-13-17-26(33-3)18-14-24/h6-18,29-31H,4-5,19-21H2,1-3H3
InChIKeyQUWRKVYVTMBALT-UHFFFAOYSA-N
XLogP4.15
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol?
The IUPAC name of 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol (CID 70653645) is 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol.
What is the SMILES notation for 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol?
The canonical SMILES for 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol is CCCCNC(CO)(CO)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol?
The InChIKey is QUWRKVYVTMBALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-4-5-19-29-27(20-30,21-31)28(22-9-7-6-8-10-22,23-11-15-25(32-2)16-12-23)24-13-17-26(33-3)18-14-24/h6-18,29-31H,4-5,19-21H2,1-3H3.
What are the key properties of 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol?
2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol has a molecular weight of 449.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-methoxyphenyl)-phenylmethyl]-2-(butylamino)propane-1,3-diol is sourced from PubChem (CID 70653645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).