(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate

C33H49ClO6 — CID 86586307

IUPAC(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCCCCc1cc(Cl)c(OC)c(OC)c1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H49ClO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-27(34)31(38-4)32(39-5)30(25)40-33(35)26-21-22-28(36-2)29(24-26)37-3/h21-24H,6-20H2,1-5H3
InChIKeyKFIFZZXTBFBBOM-UHFFFAOYSA-N
MW577.20 g/mol
LogP9.62
Rot. Bonds21

About (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate

(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate (PubChem CID 86586307) has the molecular formula C33H49ClO6 and a molecular weight of 577.20 g/mol. Its IUPAC name is (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate
PubChem CID86586307
Molecular FormulaC33H49ClO6
Molecular Weight577.20 g/mol
Exact Mass576.32
IUPAC Name(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCCCCc1cc(Cl)c(OC)c(OC)c1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H49ClO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-27(34)31(38-4)32(39-5)30(25)40-33(35)26-21-22-28(36-2)29(24-26)37-3/h21-24H,6-20H2,1-5H3
InChIKeyKFIFZZXTBFBBOM-UHFFFAOYSA-N
XLogP9.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.20
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
methyl 3-methoxy-4-(2,4,6-trichlorophenoxy)benzoate
CID 131879057
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The IUPAC name of (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate (CID 86586307) is (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The canonical SMILES for (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate is CCCCCCCCCCCCCCCCc1cc(Cl)c(OC)c(OC)c1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The InChIKey is KFIFZZXTBFBBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49ClO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-27(34)31(38-4)32(39-5)30(25)40-33(35)26-21-22-28(36-2)29(24-26)37-3/h21-24H,6-20H2,1-5H3.
What are the key properties of (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate?
(4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate has a molecular weight of 577.20 g/mol, XLogP of 9.62, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-hexadecyl-2,3-dimethoxyphenyl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 86586307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).