3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol

C21H23NO4 — CID 140658057

IUPAC3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol
SMILESNC(CO)(CO)CC(O)c1ccc(-c2ccc(-c3ccco3)cc2)cc1
InChIInChI=1S/C21H23NO4/c22-21(13-23,14-24)12-19(25)17-7-3-15(4-8-17)16-5-9-18(10-6-16)20-2-1-11-26-20/h1-11,19,23-25H,12-14,22H2
InChIKeyTXVLHEGLDWKCGH-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.72
Rot. Bonds7

About 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol

3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol (PubChem CID 140658057) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol
PubChem CID140658057
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol
SMILESNC(CO)(CO)CC(O)c1ccc(-c2ccc(-c3ccco3)cc2)cc1
InChIInChI=1S/C21H23NO4/c22-21(13-23,14-24)12-19(25)17-7-3-15(4-8-17)16-5-9-18(10-6-16)20-2-1-11-26-20/h1-11,19,23-25H,12-14,22H2
InChIKeyTXVLHEGLDWKCGH-UHFFFAOYSA-N
XLogP2.72
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol (CID 140658057) is 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol is NC(CO)(CO)CC(O)c1ccc(-c2ccc(-c3ccco3)cc2)cc1.
What is the InChIKey of 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol?
The InChIKey is TXVLHEGLDWKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c22-21(13-23,14-24)12-19(25)17-7-3-15(4-8-17)16-5-9-18(10-6-16)20-2-1-11-26-20/h1-11,19,23-25H,12-14,22H2.
What are the key properties of 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol?
3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol has a molecular weight of 353.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-(furan-2-yl)phenyl]phenyl]-3-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 140658057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).