2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile

C27H27NO2 — CID 14537250

IUPAC2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-19(2)29-24-14-10-22(11-15-24)27(26(18-28)21-8-6-5-7-9-21)23-12-16-25(17-13-23)30-20(3)4/h5-17,19-20H,1-4H3
InChIKeyARCVEEHMIKOWCZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.74
Rot. Bonds7

About 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile

2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 14537250) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID14537250
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-19(2)29-24-14-10-22(11-15-24)27(26(18-28)21-8-6-5-7-9-21)23-12-16-25(17-13-23)30-20(3)4/h5-17,19-20H,1-4H3
InChIKeyARCVEEHMIKOWCZ-UHFFFAOYSA-N
XLogP6.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
N,N-Didesmethyl Tamoxifen
CID 3036172
alpha-Hydroxytamoxifen
CID 3036580
Ethylhexyl methoxycrylene
CID 66661267
1,1'-(Phenylmethylene)bis(4-methoxybenzene)
CID 82012

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile (CID 14537250) is 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile is CC(C)Oc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is ARCVEEHMIKOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19(2)29-24-14-10-22(11-15-24)27(26(18-28)21-8-6-5-7-9-21)23-12-16-25(17-13-23)30-20(3)4/h5-17,19-20H,1-4H3.
What are the key properties of 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile?
2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 397.52 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 14537250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).