(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile

C15H19NO2 — CID 82161059

IUPAC(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1cc(/C=C/C#N)ccc1OC
InChIInChI=1S/C15H19NO2/c1-3-4-5-11-18-15-12-13(7-6-10-16)8-9-14(15)17-2/h6-9,12H,3-5,11H2,1-2H3/b7-6+
InChIKeyYTNOPPHFSZPZQR-VOTSOKGWSA-N
MW245.32 g/mol
LogP3.80
Rot. Bonds7

About (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile

(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile (PubChem CID 82161059) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
PubChem CID82161059
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1cc(/C=C/C#N)ccc1OC
InChIInChI=1S/C15H19NO2/c1-3-4-5-11-18-15-12-13(7-6-10-16)8-9-14(15)17-2/h6-9,12H,3-5,11H2,1-2H3/b7-6+
InChIKeyYTNOPPHFSZPZQR-VOTSOKGWSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
N-[(3-hexoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 20986617
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile (CID 82161059) is (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile is CCCCCOc1cc(/C=C/C#N)ccc1OC.
What is the InChIKey of (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile?
The InChIKey is YTNOPPHFSZPZQR-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-11-18-15-12-13(7-6-10-16)8-9-14(15)17-2/h6-9,12H,3-5,11H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile?
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 82161059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).