methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate

C18H21NO5 — CID 67473501

IUPACmethyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)ccc1NC(CO)CO
InChIInChI=1S/C18H21NO5/c1-23-18(22)16-9-15(24-12-13-5-3-2-4-6-13)7-8-17(16)19-14(10-20)11-21/h2-9,14,19-21H,10-12H2,1H3
InChIKeyFYKXUYLRHYGUNJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.82
Rot. Bonds8

About methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate

methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate (PubChem CID 67473501) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate
PubChem CID67473501
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)ccc1NC(CO)CO
InChIInChI=1S/C18H21NO5/c1-23-18(22)16-9-15(24-12-13-5-3-2-4-6-13)7-8-17(16)19-14(10-20)11-21/h2-9,14,19-21H,10-12H2,1H3
InChIKeyFYKXUYLRHYGUNJ-UHFFFAOYSA-N
XLogP1.82
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 6-phenylmethoxy-1H-indole-4-carboxylate
CID 138110778
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
ethane;4-phenylmethoxyphthalic acid
CID 90802135
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 2-acetamido-5-[(2-chlorophenyl)methoxy]benzoate
CID 25235967

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate?
The IUPAC name of methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate (CID 67473501) is methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate is COC(=O)c1cc(OCc2ccccc2)ccc1NC(CO)CO.
What is the InChIKey of methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate?
The InChIKey is FYKXUYLRHYGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-18(22)16-9-15(24-12-13-5-3-2-4-6-13)7-8-17(16)19-14(10-20)11-21/h2-9,14,19-21H,10-12H2,1H3.
What are the key properties of methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate?
methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-phenylmethoxybenzoate is sourced from PubChem (CID 67473501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).