2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol

C30H38FNO3 — CID 78319490

IUPAC2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CC(CCCOc2ccc(CCC(N)(CO)CO)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C30H38FNO3/c1-22-8-9-25(17-23(22)2)18-26(27-5-3-7-28(31)19-27)6-4-16-35-29-12-10-24(11-13-29)14-15-30(32,20-33)21-34/h3,5,7-13,17,19,26,33-34H,4,6,14-16,18,20-21,32H2,1-2H3
InChIKeyMQJWDWXUVAHFBW-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.24
Rot. Bonds13

About 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol (PubChem CID 78319490) has the molecular formula C30H38FNO3 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol
PubChem CID78319490
Molecular FormulaC30H38FNO3
Molecular Weight479.64 g/mol
Exact Mass479.28
IUPAC Name2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CC(CCCOc2ccc(CCC(N)(CO)CO)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C30H38FNO3/c1-22-8-9-25(17-23(22)2)18-26(27-5-3-7-28(31)19-27)6-4-16-35-29-12-10-24(11-13-29)14-15-30(32,20-33)21-34/h3,5,7-13,17,19,26,33-34H,4,6,14-16,18,20-21,32H2,1-2H3
InChIKeyMQJWDWXUVAHFBW-UHFFFAOYSA-N
XLogP5.24
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol (CID 78319490) is 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol is Cc1ccc(CC(CCCOc2ccc(CCC(N)(CO)CO)cc2)c2cccc(F)c2)cc1C.
What is the InChIKey of 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol?
The InChIKey is MQJWDWXUVAHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO3/c1-22-8-9-25(17-23(22)2)18-26(27-5-3-7-28(31)19-27)6-4-16-35-29-12-10-24(11-13-29)14-15-30(32,20-33)21-34/h3,5,7-13,17,19,26,33-34H,4,6,14-16,18,20-21,32H2,1-2H3.
What are the key properties of 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol has a molecular weight of 479.64 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[5-(3,4-dimethylphenyl)-4-(3-fluorophenyl)pentoxy]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 78319490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).