(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate

C20H20ClNO4 — CID 7363374

IUPAC(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H20ClNO4/c1-3-9-25-19-17(21)10-16(11-18(19)24-4-2)20(23)26-13-15-7-5-14(12-22)6-8-15/h5-8,10-11H,3-4,9,13H2,1-2H3
InChIKeyKTNRJNAZHYTFLT-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.76
Rot. Bonds8

About (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate

(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 7363374) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID7363374
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H20ClNO4/c1-3-9-25-19-17(21)10-16(11-18(19)24-4-2)20(23)26-13-15-7-5-14(12-22)6-8-15/h5-8,10-11H,3-4,9,13H2,1-2H3
InChIKeyKTNRJNAZHYTFLT-UHFFFAOYSA-N
XLogP4.76
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 29380115
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 39967249
(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
CID 37136114
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 55310428
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate (CID 7363374) is (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCc2ccc(C#N)cc2)cc1OCC.
What is the InChIKey of (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is KTNRJNAZHYTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-3-9-25-19-17(21)10-16(11-18(19)24-4-2)20(23)26-13-15-7-5-14(12-22)6-8-15/h5-8,10-11H,3-4,9,13H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 373.84 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7363374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).