[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate

C19H22ClNO3 — CID 59030066

IUPAC[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-13(2)10-11-23-16-8-9-17(18(20)12-16)19(22)24-15-6-4-14(21-3)5-7-15/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyCUSGSLORRKVZJJ-UHFFFAOYSA-N
MW347.84 g/mol
LogP5.03
Rot. Bonds7

About [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate

[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate (PubChem CID 59030066) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate
PubChem CID59030066
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-13(2)10-11-23-16-8-9-17(18(20)12-16)19(22)24-15-6-4-14(21-3)5-7-15/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyCUSGSLORRKVZJJ-UHFFFAOYSA-N
XLogP5.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.84
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
CID 59030055
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
2-fluoro-N-methyl-4-(3-methylbutoxy)benzamide
CID 168997178
2-chloro-4-[4-(methylamino)phenoxy]benzamide
CID 62945399
1-[2-ethyl-4-(3-methylbutoxy)phenyl]-2-methylpropan-1-one
CID 168997277
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
N-(3,4-dichlorophenyl)-2-[3-(3-methylbutoxy)phenoxy]acetamide
CID 2330512
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
methyl 4-acetamido-2-(3-methylbutoxy)benzoate
CID 44576528

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate?
The IUPAC name of [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate (CID 59030066) is [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate is CNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2Cl)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate?
The InChIKey is CUSGSLORRKVZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-13(2)10-11-23-16-8-9-17(18(20)12-16)19(22)24-15-6-4-14(21-3)5-7-15/h4-9,12-13,21H,10-11H2,1-3H3.
What are the key properties of [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate?
[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate has a molecular weight of 347.84 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 59030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).