[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate

C116H122Cl3F3O16 — CID 54024066

IUPAC[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)c(Cl)c3)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3Cl)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(F)(F)F)cc3)cc2Cl)cc1.Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C32H34ClF3O5.2C31H35ClO4.C22H18O3/c1-2-3-4-5-6-7-8-9-20-39-26-17-12-24(13-18-26)31(38)41-29-19-14-25(21-28(29)33)30(37)23-10-15-27(16-11-23)40-22-32(34,35)36;1-3-4-5-6-7-8-9-10-21-35-26-16-14-25(15-17-26)31(34)36-27-18-12-24(13-19-27)30(33)28-20-11-23(2)22-29(28)32;1-3-4-5-6-7-8-9-10-21-35-27-17-15-25(16-18-27)31(34)36-28-19-13-24(14-20-28)30(33)26-12-11-23(2)29(32)22-26;1-15-3-7-17(8-4-15)21(23)18-11-13-20(14-12-18)25-22(24)19-9-5-16(2)6-10-19/h10-19,21H,2-9,20,22H2,1H3;2*11-20,22H,3-10,21H2,1-2H3;3-14H,1-2H3
InChIKeyLAXYNGLTGNABOP-UHFFFAOYSA-N
MW1935.59 g/mol
LogP31.24
Rot. Bonds48

About [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate

[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate (PubChem CID 54024066) has the molecular formula C116H122Cl3F3O16 and a molecular weight of 1935.59 g/mol. Its IUPAC name is [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate
PubChem CID54024066
Molecular FormulaC116H122Cl3F3O16
Molecular Weight1935.59 g/mol
Exact Mass1932.78
IUPAC Name[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)c(Cl)c3)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3Cl)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(F)(F)F)cc3)cc2Cl)cc1.Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C32H34ClF3O5.2C31H35ClO4.C22H18O3/c1-2-3-4-5-6-7-8-9-20-39-26-17-12-24(13-18-26)31(38)41-29-19-14-25(21-28(29)33)30(37)23-10-15-27(16-11-23)40-22-32(34,35)36;1-3-4-5-6-7-8-9-10-21-35-26-16-14-25(15-17-26)31(34)36-27-18-12-24(13-19-27)30(33)28-20-11-23(2)22-29(28)32;1-3-4-5-6-7-8-9-10-21-35-27-17-15-25(16-18-27)31(34)36-28-19-13-24(14-20-28)30(33)26-12-11-23(2)29(32)22-26;1-15-3-7-17(8-4-15)21(23)18-11-13-20(14-12-18)25-22(24)19-9-5-16(2)6-10-19/h10-19,21H,2-9,20,22H2,1H3;2*11-20,22H,3-10,21H2,1-2H3;3-14H,1-2H3
InChIKeyLAXYNGLTGNABOP-UHFFFAOYSA-N
XLogP31.24
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.59
LogP ≤ 531.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate with MolForge

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Related Compounds

(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(4-methylphenyl) 4-butoxybenzoate
CID 23011518

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate (CID 54024066) is [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)c(Cl)c3)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3Cl)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(F)(F)F)cc3)cc2Cl)cc1.Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate?
The InChIKey is LAXYNGLTGNABOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3O5.2C31H35ClO4.C22H18O3/c1-2-3-4-5-6-7-8-9-20-39-26-17-12-24(13-18-26)31(38)41-29-19-14-25(21-28(29)33)30(37)23-10-15-27(16-11-23)40-22-32(34,35)36;1-3-4-5-6-7-8-9-10-21-35-26-16-14-25(15-17-26)31(34)36-27-18-12-24(13-19-27)30(33)28-20-11-23(2)22-29(28)32;1-3-4-5-6-7-8-9-10-21-35-27-17-15-25(16-18-27)31(34)36-28-19-13-24(14-20-28)30(33)26-12-11-23(2)29(32)22-26;1-15-3-7-17(8-4-15)21(23)18-11-13-20(14-12-18)25-22(24)19-9-5-16(2)6-10-19/h10-19,21H,2-9,20,22H2,1H3;2*11-20,22H,3-10,21H2,1-2H3;3-14H,1-2H3.
What are the key properties of [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate?
[4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate has a molecular weight of 1935.59 g/mol, XLogP of 31.24, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[4-(3-chloro-4-methylbenzoyl)phenyl] 4-decoxybenzoate;[2-chloro-4-[4-(2,2,2-trifluoroethoxy)benzoyl]phenyl] 4-decoxybenzoate;[4-(4-methylbenzoyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 54024066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).