2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile

C34H27FN4O2 — CID 24827174

IUPAC2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile
SMILESCC(C)(O)C#CCc1ccc2c(c1)c1cc(COCC3CC3)ccc1c1[nH]c(-c3c(C#N)cc(F)cc3C#N)nc21
InChIInChI=1S/C34H27FN4O2/c1-34(2,40)11-3-4-20-7-9-26-28(12-20)29-13-22(19-41-18-21-5-6-21)8-10-27(29)32-31(26)38-33(39-32)30-23(16-36)14-25(35)15-24(30)17-37/h7-10,12-15,21,40H,4-6,18-19H2,1-2H3,(H,38,39)
InChIKeyOZLZDFQZZOOYEQ-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.66
Rot. Bonds6

About 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile

2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile (PubChem CID 24827174) has the molecular formula C34H27FN4O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile
PubChem CID24827174
Molecular FormulaC34H27FN4O2
Molecular Weight542.61 g/mol
Exact Mass542.21
IUPAC Name2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile
SMILESCC(C)(O)C#CCc1ccc2c(c1)c1cc(COCC3CC3)ccc1c1[nH]c(-c3c(C#N)cc(F)cc3C#N)nc21
InChIInChI=1S/C34H27FN4O2/c1-34(2,40)11-3-4-20-7-9-26-28(12-20)29-13-22(19-41-18-21-5-6-21)8-10-27(29)32-31(26)38-33(39-32)30-23(16-36)14-25(35)15-24(30)17-37/h7-10,12-15,21,40H,4-6,18-19H2,1-2H3,(H,38,39)
InChIKeyOZLZDFQZZOOYEQ-UHFFFAOYSA-N
XLogP6.66
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24826905
2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24827014
4-[6-(cyclopropylmethoxy)-1H-phenanthro[9,10-d]imidazol-9-yl]-2-methylbut-3-yn-2-ol
CID 141179205
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62383927
2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11497616
4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587775
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile
CID 106792418
2-(cyclopropylmethoxy)-3,5-difluorobenzonitrile
CID 69036852
2-(4-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 699593
2-bromo-5-(cyclopropylmethoxymethyl)phenol
CID 177057297

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile (CID 24827174) is 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile is CC(C)(O)C#CCc1ccc2c(c1)c1cc(COCC3CC3)ccc1c1[nH]c(-c3c(C#N)cc(F)cc3C#N)nc21.
What is the InChIKey of 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is OZLZDFQZZOOYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O2/c1-34(2,40)11-3-4-20-7-9-26-28(12-20)29-13-22(19-41-18-21-5-6-21)8-10-27(29)32-31(26)38-33(39-32)30-23(16-36)14-25(35)15-24(30)17-37/h7-10,12-15,21,40H,4-6,18-19H2,1-2H3,(H,38,39).
What are the key properties of 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile?
2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 542.61 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 24827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).