(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

C33H41ClO4 — CID 142642329

IUPAC(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc(OC(=O)C2(CCCCC)C=CC(c3ccccc3)=CC2Cl)cc1
InChIInChI=1S/C33H41ClO4/c1-4-6-8-10-14-25(3)37-31(35)27-17-19-29(20-18-27)38-32(36)33(22-13-7-5-2)23-21-28(24-30(33)34)26-15-11-9-12-16-26/h9,11-12,15-21,23-25,30H,4-8,10,13-14,22H2,1-3H3
InChIKeyPOEXQEMDXBKBNG-UHFFFAOYSA-N
MW537.14 g/mol
LogP8.94
Rot. Bonds14

About (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 142642329) has the molecular formula C33H41ClO4 and a molecular weight of 537.14 g/mol. Its IUPAC name is (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID142642329
Molecular FormulaC33H41ClO4
Molecular Weight537.14 g/mol
Exact Mass536.27
IUPAC Name(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc(OC(=O)C2(CCCCC)C=CC(c3ccccc3)=CC2Cl)cc1
InChIInChI=1S/C33H41ClO4/c1-4-6-8-10-14-25(3)37-31(35)27-17-19-29(20-18-27)38-32(36)33(22-13-7-5-2)23-21-28(24-30(33)34)26-15-11-9-12-16-26/h9,11-12,15-21,23-25,30H,4-8,10,13-14,22H2,1-3H3
InChIKeyPOEXQEMDXBKBNG-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.14
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 142642329) is (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCCCCCC(C)OC(=O)c1ccc(OC(=O)C2(CCCCC)C=CC(c3ccccc3)=CC2Cl)cc1.
What is the InChIKey of (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is POEXQEMDXBKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClO4/c1-4-6-8-10-14-25(3)37-31(35)27-17-19-29(20-18-27)38-32(36)33(22-13-7-5-2)23-21-28(24-30(33)34)26-15-11-9-12-16-26/h9,11-12,15-21,23-25,30H,4-8,10,13-14,22H2,1-3H3.
What are the key properties of (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 537.14 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 142642329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).