[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol

C19H14F17NO5 — CID 138396378

IUPAC[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-6,38H,2-4,7H2,1H3
InChIKeyQKLWGHXFCGPZDZ-UHFFFAOYSA-N
MW659.29 g/mol
LogP7.26
Rot. Bonds14

About [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol

[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol (PubChem CID 138396378) has the molecular formula C19H14F17NO5 and a molecular weight of 659.29 g/mol. Its IUPAC name is [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol
PubChem CID138396378
Molecular FormulaC19H14F17NO5
Molecular Weight659.29 g/mol
Exact Mass659.06
IUPAC Name[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-6,38H,2-4,7H2,1H3
InChIKeyQKLWGHXFCGPZDZ-UHFFFAOYSA-N
XLogP7.26
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.29
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol?
The IUPAC name of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol (CID 138396378) is [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol.
What is the SMILES notation for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol?
The canonical SMILES for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol is COc1cc(CO)c([N+](=O)[O-])cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol?
The InChIKey is QKLWGHXFCGPZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-6,38H,2-4,7H2,1H3.
What are the key properties of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol?
[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol has a molecular weight of 659.29 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol is sourced from PubChem (CID 138396378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).