methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate

C18H25NO6 — CID 70074586

IUPACmethyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(OCCNC(=O)OCC(C)C)cc1C(=O)OC
InChIInChI=1S/C18H25NO6/c1-5-9-24-16-7-6-14(11-15(16)17(20)22-4)23-10-8-19-18(21)25-12-13(2)3/h5-7,11,13H,1,8-10,12H2,2-4H3,(H,19,21)
InChIKeyBSNNZSIDKFQXKF-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.80
Rot. Bonds10

About methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate

methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate (PubChem CID 70074586) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate
PubChem CID70074586
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namemethyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(OCCNC(=O)OCC(C)C)cc1C(=O)OC
InChIInChI=1S/C18H25NO6/c1-5-9-24-16-7-6-14(11-15(16)17(20)22-4)23-10-8-19-18(21)25-12-13(2)3/h5-7,11,13H,1,8-10,12H2,2-4H3,(H,19,21)
InChIKeyBSNNZSIDKFQXKF-UHFFFAOYSA-N
XLogP2.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 61031617
2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
CID 91579496
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
CID 14883224
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33258152
prop-2-enyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 67919517
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate?
The IUPAC name of methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate (CID 70074586) is methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate?
The canonical SMILES for methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate is C=CCOc1ccc(OCCNC(=O)OCC(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate?
The InChIKey is BSNNZSIDKFQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-5-9-24-16-7-6-14(11-15(16)17(20)22-4)23-10-8-19-18(21)25-12-13(2)3/h5-7,11,13H,1,8-10,12H2,2-4H3,(H,19,21).
What are the key properties of methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate?
methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate has a molecular weight of 351.40 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate is sourced from PubChem (CID 70074586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).