methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate

C27H25FN2O4 — CID 167167837

IUPACmethyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cc(C(OC)N(C)C)c(O)c4ccccc34)nc2)c(F)c1
InChIInChI=1S/C27H25FN2O4/c1-30(2)26(33-3)22-14-21(19-7-5-6-8-20(19)25(22)31)24-12-10-17(15-29-24)18-11-9-16(13-23(18)28)27(32)34-4/h5-15,26,31H,1-4H3
InChIKeyOGCHNBLAEMLHCN-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.41
Rot. Bonds6

About methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate

methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate (PubChem CID 167167837) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
PubChem CID167167837
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Namemethyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cc(C(OC)N(C)C)c(O)c4ccccc34)nc2)c(F)c1
InChIInChI=1S/C27H25FN2O4/c1-30(2)26(33-3)22-14-21(19-7-5-6-8-20(19)25(22)31)24-12-10-17(15-29-24)18-11-9-16(13-23(18)28)27(32)34-4/h5-15,26,31H,1-4H3
InChIKeyOGCHNBLAEMLHCN-UHFFFAOYSA-N
XLogP5.41
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate (CID 167167837) is methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc(-c3cc(C(OC)N(C)C)c(O)c4ccccc34)nc2)c(F)c1.
What is the InChIKey of methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The InChIKey is OGCHNBLAEMLHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-30(2)26(33-3)22-14-21(19-7-5-6-8-20(19)25(22)31)24-12-10-17(15-29-24)18-11-9-16(13-23(18)28)27(32)34-4/h5-15,26,31H,1-4H3.
What are the key properties of methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate has a molecular weight of 460.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate is sourced from PubChem (CID 167167837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).