[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate

C38H33ClN2O4 — CID 88641237

IUPAC[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(C)=C(C#N)C#N)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C38H33ClN2O4/c1-3-4-5-6-7-8-27-9-11-29(12-10-27)30-13-15-31(16-14-30)37(42)45-34-21-22-35(36(39)23-34)38(43)44-33-19-17-28(18-20-33)26(2)32(24-40)25-41/h9-23H,3-8H2,1-2H3
InChIKeyPCIDUGNYRJJBHQ-UHFFFAOYSA-N
MW617.15 g/mol
LogP9.78
Rot. Bonds12

About [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate

[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate (PubChem CID 88641237) has the molecular formula C38H33ClN2O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
PubChem CID88641237
Molecular FormulaC38H33ClN2O4
Molecular Weight617.15 g/mol
Exact Mass616.21
IUPAC Name[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(C)=C(C#N)C#N)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C38H33ClN2O4/c1-3-4-5-6-7-8-27-9-11-29(12-10-27)30-13-15-31(16-14-30)37(42)45-34-21-22-35(36(39)23-34)38(43)44-33-19-17-28(18-20-33)26(2)32(24-40)25-41/h9-23H,3-8H2,1-2H3
InChIKeyPCIDUGNYRJJBHQ-UHFFFAOYSA-N
XLogP9.78
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
The IUPAC name of [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate (CID 88641237) is [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate is CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(C)=C(C#N)C#N)cc4)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
The InChIKey is PCIDUGNYRJJBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN2O4/c1-3-4-5-6-7-8-27-9-11-29(12-10-27)30-13-15-31(16-14-30)37(42)45-34-21-22-35(36(39)23-34)38(43)44-33-19-17-28(18-20-33)26(2)32(24-40)25-41/h9-23H,3-8H2,1-2H3.
What are the key properties of [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate has a molecular weight of 617.15 g/mol, XLogP of 9.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 88641237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).