(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate

C67H80Cl2O8 — CID 158297461

IUPAC(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2Cl)cc1.CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2Cl)cc1
InChIInChI=1S/C37H47ClO4.C30H33ClO4/c1-3-5-7-9-10-11-13-15-17-30-20-24-32(25-21-30)41-37(40)34-27-26-33(28-35(34)38)42-36(39)31-22-18-29(19-23-31)16-14-12-8-6-4-2;1-3-5-7-9-22-11-15-24(16-12-22)29(32)35-26-19-20-27(28(31)21-26)30(33)34-25-17-13-23(14-18-25)10-8-6-4-2/h18-28H,3-17H2,1-2H3;11-21H,3-10H2,1-2H3
InChIKeyGMBWFTPCNWKGPL-UHFFFAOYSA-N
MW1084.27 g/mol
LogP19.22
Rot. Bonds31

About (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate

(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate (PubChem CID 158297461) has the molecular formula C67H80Cl2O8 and a molecular weight of 1084.27 g/mol. Its IUPAC name is (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
PubChem CID158297461
Molecular FormulaC67H80Cl2O8
Molecular Weight1084.27 g/mol
Exact Mass1082.52
IUPAC Name(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2Cl)cc1.CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2Cl)cc1
InChIInChI=1S/C37H47ClO4.C30H33ClO4/c1-3-5-7-9-10-11-13-15-17-30-20-24-32(25-21-30)41-37(40)34-27-26-33(28-35(34)38)42-36(39)31-22-18-29(19-23-31)16-14-12-8-6-4-2;1-3-5-7-9-22-11-15-24(16-12-22)29(32)35-26-19-20-27(28(31)21-26)30(33)34-25-17-13-23(14-18-25)10-8-6-4-2/h18-28H,3-17H2,1-2H3;11-21H,3-10H2,1-2H3
InChIKeyGMBWFTPCNWKGPL-UHFFFAOYSA-N
XLogP19.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.27
LogP ≤ 519.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The IUPAC name of (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate (CID 158297461) is (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate.
What is the SMILES notation for (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The canonical SMILES for (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate is CCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2Cl)cc1.CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2Cl)cc1.
What is the InChIKey of (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The InChIKey is GMBWFTPCNWKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClO4.C30H33ClO4/c1-3-5-7-9-10-11-13-15-17-30-20-24-32(25-21-30)41-37(40)34-27-26-33(28-35(34)38)42-36(39)31-22-18-29(19-23-31)16-14-12-8-6-4-2;1-3-5-7-9-22-11-15-24(16-12-22)29(32)35-26-19-20-27(28(31)21-26)30(33)34-25-17-13-23(14-18-25)10-8-6-4-2/h18-28H,3-17H2,1-2H3;11-21H,3-10H2,1-2H3.
What are the key properties of (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate has a molecular weight of 1084.27 g/mol, XLogP of 19.22, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate is sourced from PubChem (CID 158297461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).