[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate

C30H29NO5 — CID 158835098

IUPAC[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1C
InChIInChI=1S/C30H29NO5/c1-3-29(32)35-19-7-5-4-6-18-34-28-17-14-26(20-22(28)2)30(33)36-27-15-12-25(13-16-27)24-10-8-23(21-31)9-11-24/h3,8-17,20H,1,4-7,18-19H2,2H3
InChIKeyKRCIBQZRMFRINX-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.42
Rot. Bonds12

About [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 158835098) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID158835098
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1C
InChIInChI=1S/C30H29NO5/c1-3-29(32)35-19-7-5-4-6-18-34-28-17-14-26(20-22(28)2)30(33)36-27-15-12-25(13-16-27)24-10-8-23(21-31)9-11-24/h3,8-17,20H,1,4-7,18-19H2,2H3
InChIKeyKRCIBQZRMFRINX-UHFFFAOYSA-N
XLogP6.42
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 158835098) is [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1C.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is KRCIBQZRMFRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-3-29(32)35-19-7-5-4-6-18-34-28-17-14-26(20-22(28)2)30(33)36-27-15-12-25(13-16-27)24-10-8-23(21-31)9-11-24/h3,8-17,20H,1,4-7,18-19H2,2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 483.56 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 158835098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).