(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile

C27H23N3O — CID 139321640

IUPAC(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile
SMILESCOc1c(/C=C(\C#N)c2ccc(-c3ccncc3)cc2)ccc2cc(N(C)C)ccc12
InChIInChI=1S/C27H23N3O/c1-30(2)25-10-11-26-22(17-25)8-9-23(27(26)31-3)16-24(18-28)20-6-4-19(5-7-20)21-12-14-29-15-13-21/h4-17H,1-3H3/b24-16+
InChIKeyBNKUFFFMNGXFAS-LFVJCYFKSA-N
MW405.50 g/mol
LogP6.04
Rot. Bonds5

About (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile

(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile (PubChem CID 139321640) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile
PubChem CID139321640
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile
SMILESCOc1c(/C=C(\C#N)c2ccc(-c3ccncc3)cc2)ccc2cc(N(C)C)ccc12
InChIInChI=1S/C27H23N3O/c1-30(2)25-10-11-26-22(17-25)8-9-23(27(26)31-3)16-24(18-28)20-6-4-19(5-7-20)21-12-14-29-15-13-21/h4-17H,1-3H3/b24-16+
InChIKeyBNKUFFFMNGXFAS-LFVJCYFKSA-N
XLogP6.04
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile (CID 139321640) is (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile is COc1c(/C=C(\C#N)c2ccc(-c3ccncc3)cc2)ccc2cc(N(C)C)ccc12.
What is the InChIKey of (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile?
The InChIKey is BNKUFFFMNGXFAS-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H23N3O/c1-30(2)25-10-11-26-22(17-25)8-9-23(27(26)31-3)16-24(18-28)20-6-4-19(5-7-20)21-12-14-29-15-13-21/h4-17H,1-3H3/b24-16+.
What are the key properties of (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile?
(Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile has a molecular weight of 405.50 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-(dimethylamino)-1-methoxynaphthalen-2-yl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 139321640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).