6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate

C39H35NO6 — CID 101177227

IUPAC6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H35NO6/c1-28(2)38(42)46-36-22-18-33(19-23-36)37(41)24-11-29-7-14-34(15-8-29)39(43)45-26-6-4-3-5-25-44-35-20-16-32(17-21-35)31-12-9-30(27-40)10-13-31/h7-24H,1,3-6,25-26H2,2H3/b24-11+
InChIKeyIQVFNVZIVUQQOJ-BHGWPJFGSA-N
MW613.71 g/mol
LogP8.40
Rot. Bonds15

About 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate

6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 101177227) has the molecular formula C39H35NO6 and a molecular weight of 613.71 g/mol. Its IUPAC name is 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID101177227
Molecular FormulaC39H35NO6
Molecular Weight613.71 g/mol
Exact Mass613.25
IUPAC Name6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H35NO6/c1-28(2)38(42)46-36-22-18-33(19-23-36)37(41)24-11-29-7-14-34(15-8-29)39(43)45-26-6-4-3-5-25-44-35-20-16-32(17-21-35)31-12-9-30(27-40)10-13-31/h7-24H,1,3-6,25-26H2,2H3/b24-11+
InChIKeyIQVFNVZIVUQQOJ-BHGWPJFGSA-N
XLogP8.40
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 157298758
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylprop-2-enoate;yttrium
CID 167370288
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
12-(4-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
CID 118346392

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate (CID 101177227) is 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate is C=C(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IQVFNVZIVUQQOJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C39H35NO6/c1-28(2)38(42)46-36-22-18-33(19-23-36)37(41)24-11-29-7-14-34(15-8-29)39(43)45-26-6-4-3-5-25-44-35-20-16-32(17-21-35)31-12-9-30(27-40)10-13-31/h7-24H,1,3-6,25-26H2,2H3/b24-11+.
What are the key properties of 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate?
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 613.71 g/mol, XLogP of 8.40, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 101177227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).