methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H23NO7 — CID 56973175

IUPACmethyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(O)cc(-c2cc(NC(=O)OC(C)(C)C)cc(C(=O)OC)c2)c1
InChIInChI=1S/C21H23NO7/c1-21(2,3)29-20(26)22-16-8-12(6-14(9-16)18(24)27-4)13-7-15(19(25)28-5)11-17(23)10-13/h6-11,23H,1-5H3,(H,22,26)
InChIKeyCDGDVSGHUWVORY-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 56973175) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID56973175
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namemethyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(O)cc(-c2cc(NC(=O)OC(C)(C)C)cc(C(=O)OC)c2)c1
InChIInChI=1S/C21H23NO7/c1-21(2,3)29-20(26)22-16-8-12(6-14(9-16)18(24)27-4)13-7-15(19(25)28-5)11-17(23)10-13/h6-11,23H,1-5H3,(H,22,26)
InChIKeyCDGDVSGHUWVORY-UHFFFAOYSA-N
XLogP3.98
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
tert-butyl N-[3-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219777
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
CID 102513755
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
CID 112988623
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 56973175) is methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1cc(O)cc(-c2cc(NC(=O)OC(C)(C)C)cc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is CDGDVSGHUWVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-21(2,3)29-20(26)22-16-8-12(6-14(9-16)18(24)27-4)13-7-15(19(25)28-5)11-17(23)10-13/h6-11,23H,1-5H3,(H,22,26).
What are the key properties of methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 56973175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).