(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C30H31NO4 — CID 163911255

IUPAC(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOCCCCO[C@@H]1C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C=C(C(=O)Nc2ccccc2)O1
InChIInChI=1S/C30H31NO4/c1-33-15-7-8-16-34-29-20-23(19-28(35-29)30(32)31-25-10-3-2-4-11-25)21-13-14-27-24(17-21)18-22-9-5-6-12-26(22)27/h2-6,9-14,17,19,23,29H,7-8,15-16,18,20H2,1H3,(H,31,32)/t23-,29+/m1/s1
InChIKeyQSGHLQQIVLEEEZ-BTYSJIOQSA-N
MW469.58 g/mol
LogP6.05
Rot. Bonds9

About (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 163911255) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID163911255
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOCCCCO[C@@H]1C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C=C(C(=O)Nc2ccccc2)O1
InChIInChI=1S/C30H31NO4/c1-33-15-7-8-16-34-29-20-23(19-28(35-29)30(32)31-25-10-3-2-4-11-25)21-13-14-27-24(17-21)18-22-9-5-6-12-26(22)27/h2-6,9-14,17,19,23,29H,7-8,15-16,18,20H2,1H3,(H,31,32)/t23-,29+/m1/s1
InChIKeyQSGHLQQIVLEEEZ-BTYSJIOQSA-N
XLogP6.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
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 (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 163911255) is (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is COCCCCO[C@@H]1C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C=C(C(=O)Nc2ccccc2)O1.
What is the InChIKey of (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QSGHLQQIVLEEEZ-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H31NO4/c1-33-15-7-8-16-34-29-20-23(19-28(35-29)30(32)31-25-10-3-2-4-11-25)21-13-14-27-24(17-21)18-22-9-5-6-12-26(22)27/h2-6,9-14,17,19,23,29H,7-8,15-16,18,20H2,1H3,(H,31,32)/t23-,29+/m1/s1.
What are the key properties of (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(9H-fluoren-2-yl)-2-(4-methoxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 163911255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).