2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid

C27H33NO3 — CID 141084834

IUPAC2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid
SMILESCCCCC(CC)Cc1cc(CCOC)ccc1C(=C(C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C27H33NO3/c1-4-6-10-20(5-2)17-23-18-21(15-16-31-3)13-14-24(23)26(25(19-28)27(29)30)22-11-8-7-9-12-22/h7-9,11-14,18,20H,4-6,10,15-17H2,1-3H3,(H,29,30)
InChIKeyRQMFZRRPYJAQCJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.04
Rot. Bonds12

About 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid

2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid (PubChem CID 141084834) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid
PubChem CID141084834
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid
SMILESCCCCC(CC)Cc1cc(CCOC)ccc1C(=C(C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C27H33NO3/c1-4-6-10-20(5-2)17-23-18-21(15-16-31-3)13-14-24(23)26(25(19-28)27(29)30)22-11-8-7-9-12-22/h7-9,11-14,18,20H,4-6,10,15-17H2,1-3H3,(H,29,30)
InChIKeyRQMFZRRPYJAQCJ-UHFFFAOYSA-N
XLogP6.04
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
diphenylmethanone;[2-(2-ethylhexyl)-4-phenylphenyl]-phenylmethanone
CID 174464692
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
[2-hydroxy-4-(2-methoxyethyl)phenyl]-phenylmethanone
CID 175588914
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
CID 159550391
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid (CID 141084834) is 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid is CCCCC(CC)Cc1cc(CCOC)ccc1C(=C(C#N)C(=O)O)c1ccccc1.
What is the InChIKey of 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid?
The InChIKey is RQMFZRRPYJAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-4-6-10-20(5-2)17-23-18-21(15-16-31-3)13-14-24(23)26(25(19-28)27(29)30)22-11-8-7-9-12-22/h7-9,11-14,18,20H,4-6,10,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid?
2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid has a molecular weight of 419.57 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 141084834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).