(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol

C31H29NO2 — CID 15540900

IUPAC(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol
SMILESC=C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29NO2/c1-3-30(33)29(21-22-17-19-24(34-2)20-18-22)32-31(23-11-5-4-6-12-23)27-15-9-7-13-25(27)26-14-8-10-16-28(26)31/h3-20,29-30,32-33H,1,21H2,2H3/t29-,30-/m1/s1
InChIKeyVJJCBWIJRVBIAD-LOYHVIPDSA-N
MW447.58 g/mol
LogP5.72
Rot. Bonds8

About (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol

(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol (PubChem CID 15540900) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol.

Molecular Properties

Compound Name(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol
PubChem CID15540900
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Name(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol
SMILESC=C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29NO2/c1-3-30(33)29(21-22-17-19-24(34-2)20-18-22)32-31(23-11-5-4-6-12-23)27-15-9-7-13-25(27)26-14-8-10-16-28(26)31/h3-20,29-30,32-33H,1,21H2,2H3/t29-,30-/m1/s1
InChIKeyVJJCBWIJRVBIAD-LOYHVIPDSA-N
XLogP5.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol?
The IUPAC name of (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol (CID 15540900) is (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol.
What is the SMILES notation for (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol?
The canonical SMILES for (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol is C=C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol?
The InChIKey is VJJCBWIJRVBIAD-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H29NO2/c1-3-30(33)29(21-22-17-19-24(34-2)20-18-22)32-31(23-11-5-4-6-12-23)27-15-9-7-13-25(27)26-14-8-10-16-28(26)31/h3-20,29-30,32-33H,1,21H2,2H3/t29-,30-/m1/s1.
What are the key properties of (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol?
(3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol has a molecular weight of 447.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-ol is sourced from PubChem (CID 15540900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).