12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate

C35H41NO3 — CID 72575313

IUPAC12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C35H41NO3/c1-28(2)35(37)39-24-14-10-8-6-4-3-5-7-9-13-23-38-34-21-17-29(18-22-34)25-33(27-36)32-20-19-30-15-11-12-16-31(30)26-32/h11-12,15-22,25-26H,1,3-10,13-14,23-24H2,2H3
InChIKeyHJQKJCIVJUNHTP-UHFFFAOYSA-N
MW523.72 g/mol
LogP9.30
Rot. Bonds17

About 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate

12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate (PubChem CID 72575313) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
PubChem CID72575313
Molecular FormulaC35H41NO3
Molecular Weight523.72 g/mol
Exact Mass523.31
IUPAC Name12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C35H41NO3/c1-28(2)35(37)39-24-14-10-8-6-4-3-5-7-9-13-23-38-34-21-17-29(18-22-34)25-33(27-36)32-20-19-30-15-11-12-16-31(30)26-32/h11-12,15-22,25-26H,1,3-10,13-14,23-24H2,2H3
InChIKeyHJQKJCIVJUNHTP-UHFFFAOYSA-N
XLogP9.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate?
The IUPAC name of 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate (CID 72575313) is 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate?
The InChIKey is HJQKJCIVJUNHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO3/c1-28(2)35(37)39-24-14-10-8-6-4-3-5-7-9-13-23-38-34-21-17-29(18-22-34)25-33(27-36)32-20-19-30-15-11-12-16-31(30)26-32/h11-12,15-22,25-26H,1,3-10,13-14,23-24H2,2H3.
What are the key properties of 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate?
12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate has a molecular weight of 523.72 g/mol, XLogP of 9.30, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 72575313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).