2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate

C30H33NO2 — CID 134563712

IUPAC2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/C1=CC=CC(c2ccccc2)(c2ccccc2)C1C#N
InChIInChI=1S/C30H33NO2/c1-3-5-13-24(4-2)23-33-29(32)20-19-25-14-12-21-30(28(25)22-31,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-12,14-21,24,28H,3-5,13,23H2,1-2H3/b20-19+
InChIKeyGJHJIDUJMFNNMF-FMQUCBEESA-N
MW439.60 g/mol
LogP6.92
Rot. Bonds10

About 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate

2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate (PubChem CID 134563712) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate
PubChem CID134563712
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/C1=CC=CC(c2ccccc2)(c2ccccc2)C1C#N
InChIInChI=1S/C30H33NO2/c1-3-5-13-24(4-2)23-33-29(32)20-19-25-14-12-21-30(28(25)22-31,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-12,14-21,24,28H,3-5,13,23H2,1-2H3/b20-19+
InChIKeyGJHJIDUJMFNNMF-FMQUCBEESA-N
XLogP6.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate with MolForge

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Related Compounds

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
CID 163749358
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate (CID 134563712) is 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/C1=CC=CC(c2ccccc2)(c2ccccc2)C1C#N.
What is the InChIKey of 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate?
The InChIKey is GJHJIDUJMFNNMF-FMQUCBEESA-N. The full InChI is InChI=1S/C30H33NO2/c1-3-5-13-24(4-2)23-33-29(32)20-19-25-14-12-21-30(28(25)22-31,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-12,14-21,24,28H,3-5,13,23H2,1-2H3/b20-19+.
What are the key properties of 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate?
2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate has a molecular weight of 439.60 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 134563712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).