(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile

C20H21FN2O3 — CID 6066091

IUPAC(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc(OC)c1
InChIInChI=1S/C20H21FN2O3/c1-24-19-10-17(11-20(12-19)25-2)23-14-16(13-22)15-4-6-18(7-5-15)26-9-3-8-21/h4-7,10-12,14,23H,3,8-9H2,1-2H3/b16-14+
InChIKeyHQSKCRDBFYFQFI-JQIJEIRASA-N
MW356.40 g/mol
LogP4.42
Rot. Bonds9

About (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile

(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile (PubChem CID 6066091) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile
PubChem CID6066091
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc(OC)c1
InChIInChI=1S/C20H21FN2O3/c1-24-19-10-17(11-20(12-19)25-2)23-14-16(13-22)15-4-6-18(7-5-15)26-9-3-8-21/h4-7,10-12,14,23H,3,8-9H2,1-2H3/b16-14+
InChIKeyHQSKCRDBFYFQFI-JQIJEIRASA-N
XLogP4.42
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
3-(4-fluorophenoxy)propyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7899454
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
CID 101342097
[3-(3-fluoropropoxy)-5-methoxyphenyl]methanamine
CID 103566053
2-(4-fluorophenyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 1248488

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile (CID 6066091) is (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile is COc1cc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc(OC)c1.
What is the InChIKey of (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile?
The InChIKey is HQSKCRDBFYFQFI-JQIJEIRASA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-24-19-10-17(11-20(12-19)25-2)23-14-16(13-22)15-4-6-18(7-5-15)26-9-3-8-21/h4-7,10-12,14,23H,3,8-9H2,1-2H3/b16-14+.
What are the key properties of (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile?
(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile has a molecular weight of 356.40 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 6066091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).