ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate

C26H40Cl2O5 — CID 15131568

IUPACethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl
InChIInChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3
InChIKeyDFMGMJBWBQNZNK-UHFFFAOYSA-N
MW503.51 g/mol
LogP9.17
Rot. Bonds18

About ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate

ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate (PubChem CID 15131568) has the molecular formula C26H40Cl2O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate
PubChem CID15131568
Molecular FormulaC26H40Cl2O5
Molecular Weight503.51 g/mol
Exact Mass502.23
IUPAC Nameethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl
InChIInChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3
InChIKeyDFMGMJBWBQNZNK-UHFFFAOYSA-N
XLogP9.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dichloro-4-hydroxybenzoic acid ethyl ester
CID 28460
Benzoic acid, 3,5-dichloro-4-methoxy-
CID 721135
Methyl 3-chloro-p-anisate
CID 123469
3-Chloro-p-anisic acid
CID 169982
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3,5-Dichloro-4-methoxybenzaldehyde
CID 883207
Benzoic acid, 4-(allyloxy)-3,5-dichloro-
CID 38951
3,5-Dichloro-4-isopropoxybenzaldehyde
CID 890870
3,5-Dichloro-4-ethoxybenzaldehyde
CID 880269
Benzoic acid, 3-chloro-4-(2-propenyloxy)-
CID 11769816
Methyl 3,5-dichloro-4-methoxybenzoate
CID 32278
Benzoic acid, 4-methoxy-, 2-chlorophenyl ester
CID 346053

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate?
The IUPAC name of ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate (CID 15131568) is ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate.
What is the SMILES notation for ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate?
The canonical SMILES for ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate is CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate?
The InChIKey is DFMGMJBWBQNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate?
ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate has a molecular weight of 503.51 g/mol, XLogP of 9.17, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate is sourced from PubChem (CID 15131568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).