3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

C19H18ClNO4 — CID 24530110

IUPAC3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCC#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-23-18-12-14(19(22)24-11-5-4-10-21)8-9-17(18)25-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,11,13H2,1H3
InChIKeyUNZLCPWGFMSRRL-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.39
Rot. Bonds8

About 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 24530110) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID24530110
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCC#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-23-18-12-14(19(22)24-11-5-4-10-21)8-9-17(18)25-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,11,13H2,1H3
InChIKeyUNZLCPWGFMSRRL-UHFFFAOYSA-N
XLogP4.39
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42984687
phenacyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2454304
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600417
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600506
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2119534
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42964823
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
4-[(2-chlorophenyl)methoxy]-N'-[2-(4-cyanophenoxy)acetyl]-3-methoxybenzohydrazide
CID 24635798

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (CID 24530110) is 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCCCC#N)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is UNZLCPWGFMSRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-23-18-12-14(19(22)24-11-5-4-10-21)8-9-17(18)25-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,11,13H2,1H3.
What are the key properties of 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 359.81 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 24530110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).