[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate

C27H29NO6 — CID 59030055

IUPAC[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC(C)C)cc3OC)cc2)cc1
InChIInChI=1S/C27H29NO6/c1-18(2)15-16-32-23-13-14-24(25(17-23)31-4)27(30)34-21-9-5-19(6-10-21)26(29)33-22-11-7-20(28-3)8-12-22/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyVLUIIUQITSDHBE-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.60
Rot. Bonds10

About [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate

[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 59030055) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID59030055
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC(C)C)cc3OC)cc2)cc1
InChIInChI=1S/C27H29NO6/c1-18(2)15-16-32-23-13-14-24(25(17-23)31-4)27(30)34-21-9-5-19(6-10-21)26(29)33-22-11-7-20(28-3)8-12-22/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyVLUIIUQITSDHBE-UHFFFAOYSA-N
XLogP5.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate
CID 59030066
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198
[4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate
CID 89221170
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
methyl 4-acetamido-2-(3-methylbutoxy)benzoate
CID 44576528
1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
CID 134322443
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate (CID 59030055) is [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate is CNc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC(C)C)cc3OC)cc2)cc1.
What is the InChIKey of [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is VLUIIUQITSDHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-18(2)15-16-32-23-13-14-24(25(17-23)31-4)27(30)34-21-9-5-19(6-10-21)26(29)33-22-11-7-20(28-3)8-12-22/h5-14,17-18,28H,15-16H2,1-4H3.
What are the key properties of [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate?
[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 463.53 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 59030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).