methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate

C24H21NO7 — CID 139741057

IUPACmethyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)OCc2ccccc2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO7/c1-29-22(26)20-14-19(25-23(27)30-15-17-8-4-2-5-9-17)12-13-21(20)32-24(28)31-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H,25,27)
InChIKeyDPASXWUEGGWSHW-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.94
Rot. Bonds7

About methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate

methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate (PubChem CID 139741057) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
PubChem CID139741057
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Namemethyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)OCc2ccccc2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO7/c1-29-22(26)20-14-19(25-23(27)30-15-17-8-4-2-5-9-17)12-13-21(20)32-24(28)31-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H,25,27)
InChIKeyDPASXWUEGGWSHW-UHFFFAOYSA-N
XLogP4.94
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
benzyl N-[5-(hydroxyamino)-2-methoxyphenyl]carbamate
CID 142143785
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 59193171
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
CID 139741129
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597

Frequently Asked Questions

What is the IUPAC name of methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate?
The IUPAC name of methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate (CID 139741057) is methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate.
What is the SMILES notation for methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate?
The canonical SMILES for methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate is COC(=O)c1cc(NC(=O)OCc2ccccc2)ccc1OC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate?
The InChIKey is DPASXWUEGGWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-29-22(26)20-14-19(25-23(27)30-15-17-8-4-2-5-9-17)12-13-21(20)32-24(28)31-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H,25,27).
What are the key properties of methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate?
methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate has a molecular weight of 435.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate is sourced from PubChem (CID 139741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).