4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C31H30FNO3 — CID 138677425

IUPAC4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCC(NCCC[C@H]1C[C@@H](c2ccc(C(=O)O)cc2)c2ccccc2O1)c1ccc(F)c2ccccc12
InChIInChI=1S/C31H30FNO3/c1-20(24-16-17-29(32)26-9-3-2-8-25(24)26)33-18-6-7-23-19-28(27-10-4-5-11-30(27)36-23)21-12-14-22(15-13-21)31(34)35/h2-5,8-17,20,23,28,33H,6-7,18-19H2,1H3,(H,34,35)/t20?,23-,28-/m0/s1
InChIKeyYTXORNHGIVIWCJ-RSBJHCHKSA-N
MW483.58 g/mol
LogP7.09
Rot. Bonds8

About 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 138677425) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID138677425
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Name4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCC(NCCC[C@H]1C[C@@H](c2ccc(C(=O)O)cc2)c2ccccc2O1)c1ccc(F)c2ccccc12
InChIInChI=1S/C31H30FNO3/c1-20(24-16-17-29(32)26-9-3-2-8-25(24)26)33-18-6-7-23-19-28(27-10-4-5-11-30(27)36-23)21-12-14-22(15-13-21)31(34)35/h2-5,8-17,20,23,28,33H,6-7,18-19H2,1H3,(H,34,35)/t20?,23-,28-/m0/s1
InChIKeyYTXORNHGIVIWCJ-RSBJHCHKSA-N
XLogP7.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 138677425) is 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is CC(NCCC[C@H]1C[C@@H](c2ccc(C(=O)O)cc2)c2ccccc2O1)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is YTXORNHGIVIWCJ-RSBJHCHKSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-20(24-16-17-29(32)26-9-3-2-8-25(24)26)33-18-6-7-23-19-28(27-10-4-5-11-30(27)36-23)21-12-14-22(15-13-21)31(34)35/h2-5,8-17,20,23,28,33H,6-7,18-19H2,1H3,(H,34,35)/t20?,23-,28-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 483.58 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 138677425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).