[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate

C29H29NO7 — CID 88611313

IUPAC[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(O)CN(C=C=O)OCc3ccccc3)ccc2OC(=O)C(C)C)cc1
InChIInChI=1S/C29H29NO7/c1-20(2)28(33)36-26-14-13-24(17-27(26)37-29(34)23-11-9-21(3)10-12-23)25(32)18-30(15-16-31)35-19-22-7-5-4-6-8-22/h4-15,17,20,25,32H,18-19H2,1-3H3
InChIKeyKPXRYAOJWRGRIX-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.59
Rot. Bonds11

About [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate

[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate (PubChem CID 88611313) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate
PubChem CID88611313
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(O)CN(C=C=O)OCc3ccccc3)ccc2OC(=O)C(C)C)cc1
InChIInChI=1S/C29H29NO7/c1-20(2)28(33)36-26-14-13-24(17-27(26)37-29(34)23-11-9-21(3)10-12-23)25(32)18-30(15-16-31)35-19-22-7-5-4-6-8-22/h4-15,17,20,25,32H,18-19H2,1-3H3
InChIKeyKPXRYAOJWRGRIX-UHFFFAOYSA-N
XLogP4.59
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080845
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
CID 54485274
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90727747
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
CID 19880670
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,2-dimethyl-3-phenylpropanamide
CID 110629739

Frequently Asked Questions

What is the IUPAC name of [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate?
The IUPAC name of [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate (CID 88611313) is [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate.
What is the SMILES notation for [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate?
The canonical SMILES for [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C(O)CN(C=C=O)OCc3ccccc3)ccc2OC(=O)C(C)C)cc1.
What is the InChIKey of [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate?
The InChIKey is KPXRYAOJWRGRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-20(2)28(33)36-26-14-13-24(17-27(26)37-29(34)23-11-9-21(3)10-12-23)25(32)18-30(15-16-31)35-19-22-7-5-4-6-8-22/h4-15,17,20,25,32H,18-19H2,1-3H3.
What are the key properties of [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate?
[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate has a molecular weight of 503.55 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate is sourced from PubChem (CID 88611313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).