(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate

C19H20Cl2O4 — CID 18848445

IUPAC(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
SMILESCCCCCOc1c(Cl)cc(C(=O)Oc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H20Cl2O4/c1-3-4-5-10-24-18-16(20)11-13(12-17(18)21)19(22)25-15-8-6-14(23-2)7-9-15/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyHLUXDTVPXJZVPB-UHFFFAOYSA-N
MW383.27 g/mol
LogP5.79
Rot. Bonds8

About (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate

(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate (PubChem CID 18848445) has the molecular formula C19H20Cl2O4 and a molecular weight of 383.27 g/mol. Its IUPAC name is (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
PubChem CID18848445
Molecular FormulaC19H20Cl2O4
Molecular Weight383.27 g/mol
Exact Mass382.07
IUPAC Name(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
SMILESCCCCCOc1c(Cl)cc(C(=O)Oc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H20Cl2O4/c1-3-4-5-10-24-18-16(20)11-13(12-17(18)21)19(22)25-15-8-6-14(23-2)7-9-15/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyHLUXDTVPXJZVPB-UHFFFAOYSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
3,5-dichloro-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848436
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
3,5-dichloro-N-(2,5-dimethoxyphenyl)-4-pentoxybenzamide
CID 18848417
3,5-dichloro-N-(2,5-dimethoxyphenyl)-4-hexoxybenzamide
CID 18848493
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
phenyl 3-methoxy-5-octadecoxybenzoate
CID 57004743
[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
CID 43835969
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate?
The IUPAC name of (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate (CID 18848445) is (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate is CCCCCOc1c(Cl)cc(C(=O)Oc2ccc(OC)cc2)cc1Cl.
What is the InChIKey of (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate?
The InChIKey is HLUXDTVPXJZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O4/c1-3-4-5-10-24-18-16(20)11-13(12-17(18)21)19(22)25-15-8-6-14(23-2)7-9-15/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate?
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate has a molecular weight of 383.27 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate is sourced from PubChem (CID 18848445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).