[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate

C27H26FN3O5 — CID 146448747

IUPAC[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1c(C#N)cccc1COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26FN3O5/c1-30(2)16-4-15-27(33,22-9-11-23(28)12-10-22)25-20(17-29)5-3-6-21(25)18-36-26(32)19-7-13-24(14-8-19)31(34)35/h3,5-14,33H,4,15-16,18H2,1-2H3
InChIKeyKMVGTNDROZORCO-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.54
Rot. Bonds10

About [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate

[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate (PubChem CID 146448747) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate
PubChem CID146448747
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1c(C#N)cccc1COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26FN3O5/c1-30(2)16-4-15-27(33,22-9-11-23(28)12-10-22)25-20(17-29)5-3-6-21(25)18-36-26(32)19-7-13-24(14-8-19)31(34)35/h3,5-14,33H,4,15-16,18H2,1-2H3
InChIKeyKMVGTNDROZORCO-UHFFFAOYSA-N
XLogP4.54
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 69262421
[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
CID 20533920
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
CID 110281831
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate?
The IUPAC name of [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate (CID 146448747) is [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate?
The canonical SMILES for [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate is CN(C)CCCC(O)(c1ccc(F)cc1)c1c(C#N)cccc1COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate?
The InChIKey is KMVGTNDROZORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-30(2)16-4-15-27(33,22-9-11-23(28)12-10-22)25-20(17-29)5-3-6-21(25)18-36-26(32)19-7-13-24(14-8-19)31(34)35/h3,5-14,33H,4,15-16,18H2,1-2H3.
What are the key properties of [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate?
[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate has a molecular weight of 491.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 146448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).