7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate

C32H41NO2 — CID 20721763

IUPAC7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(CCCCCCCOC(=O)C=C)cc3)cc2)CCC(CCC)CC1
InChIInChI=1S/C32H41NO2/c1-4-11-26-21-23-32(33-3,24-22-26)30-19-17-29(18-20-30)28-15-13-27(14-16-28)12-9-7-6-8-10-25-35-31(34)5-2/h5,13-20,26H,2,4,6-12,21-25H2,1H3
InChIKeyPAJXLEKGHBCWDR-UHFFFAOYSA-N
MW471.69 g/mol
LogP8.68
Rot. Bonds13

About 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate

7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate (PubChem CID 20721763) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate.

Molecular Properties

Compound Name7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
PubChem CID20721763
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(CCCCCCCOC(=O)C=C)cc3)cc2)CCC(CCC)CC1
InChIInChI=1S/C32H41NO2/c1-4-11-26-21-23-32(33-3,24-22-26)30-19-17-29(18-20-30)28-15-13-27(14-16-28)12-9-7-6-8-10-25-35-31(34)5-2/h5,13-20,26H,2,4,6-12,21-25H2,1H3
InChIKeyPAJXLEKGHBCWDR-UHFFFAOYSA-N
XLogP8.68
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate with MolForge

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Related Compounds

4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
CID 89069472
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 134235659
[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
CID 89075363
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate?
The IUPAC name of 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate (CID 20721763) is 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate.
What is the SMILES notation for 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate?
The canonical SMILES for 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate is [C-]#[N+]C1(c2ccc(-c3ccc(CCCCCCCOC(=O)C=C)cc3)cc2)CCC(CCC)CC1.
What is the InChIKey of 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate?
The InChIKey is PAJXLEKGHBCWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO2/c1-4-11-26-21-23-32(33-3,24-22-26)30-19-17-29(18-20-30)28-15-13-27(14-16-28)12-9-7-6-8-10-25-35-31(34)5-2/h5,13-20,26H,2,4,6-12,21-25H2,1H3.
What are the key properties of 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate?
7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate has a molecular weight of 471.69 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate is sourced from PubChem (CID 20721763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).