3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile

C31H41Br2NO2 — CID 69078699

IUPAC3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
SMILESCCCCCCCCOc1cc(C=C(C#N)c2ccc(Br)cc2)c(OCCCCCCCC)cc1Br
InChIInChI=1S/C31H41Br2NO2/c1-3-5-7-9-11-13-19-35-30-23-29(33)31(36-20-14-12-10-8-6-4-2)22-26(30)21-27(24-34)25-15-17-28(32)18-16-25/h15-18,21-23H,3-14,19-20H2,1-2H3
InChIKeyBMMYVQFNZXIQLY-UHFFFAOYSA-N
MW619.48 g/mol
LogP10.75
Rot. Bonds18

About 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile

3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile (PubChem CID 69078699) has the molecular formula C31H41Br2NO2 and a molecular weight of 619.48 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
PubChem CID69078699
Molecular FormulaC31H41Br2NO2
Molecular Weight619.48 g/mol
Exact Mass617.15
IUPAC Name3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
SMILESCCCCCCCCOc1cc(C=C(C#N)c2ccc(Br)cc2)c(OCCCCCCCC)cc1Br
InChIInChI=1S/C31H41Br2NO2/c1-3-5-7-9-11-13-19-35-30-23-29(33)31(36-20-14-12-10-8-6-4-2)22-26(30)21-27(24-34)25-15-17-28(32)18-16-25/h15-18,21-23H,3-14,19-20H2,1-2H3
InChIKeyBMMYVQFNZXIQLY-UHFFFAOYSA-N
XLogP10.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.48
LogP ≤ 510.75
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(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
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177426528
(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177421920
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile (CID 69078699) is 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile is CCCCCCCCOc1cc(C=C(C#N)c2ccc(Br)cc2)c(OCCCCCCCC)cc1Br.
What is the InChIKey of 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is BMMYVQFNZXIQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Br2NO2/c1-3-5-7-9-11-13-19-35-30-23-29(33)31(36-20-14-12-10-8-6-4-2)22-26(30)21-27(24-34)25-15-17-28(32)18-16-25/h15-18,21-23H,3-14,19-20H2,1-2H3.
What are the key properties of 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile?
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 619.48 g/mol, XLogP of 10.75, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 69078699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).