[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C27H29NO5 — CID 16501437

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C27H29NO5/c1-19(2)15-16-32-24-14-13-21(17-25(24)31-3)27(30)33-18-26(29)28-23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,29)
InChIKeyQFDZWBYEFHLGIT-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.58
Rot. Bonds10

About [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501437) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501437
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C27H29NO5/c1-19(2)15-16-32-24-14-13-21(17-25(24)31-3)27(30)33-18-26(29)28-23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,29)
InChIKeyQFDZWBYEFHLGIT-UHFFFAOYSA-N
XLogP5.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501417
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-oxo-2-(2-phenylanilino)ethyl] 2,6-dimethoxybenzoate
CID 8002666
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535
2-[4-(2-aminopropyl)-2-methoxyphenoxy]-N-(2-phenylphenyl)acetamide;hydrochloride
CID 170893745
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-oxo-2-(2-phenylanilino)ethyl] 4-methylpentanoate
CID 7848060
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501437) is [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is QFDZWBYEFHLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-19(2)15-16-32-24-14-13-21(17-25(24)31-3)27(30)33-18-26(29)28-23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,29).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 447.53 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).