methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate

C23H27NO5 — CID 100748319

IUPACmethyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C23H27NO5/c1-4-29-20-9-8-18(15-19(20)21(25)27-3)24-22(26)23(10-12-28-13-11-23)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,24,26)
InChIKeyZCPZLGNPLDXCCR-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.87
Rot. Bonds6

About methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate

methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100748319) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100748319
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C23H27NO5/c1-4-29-20-9-8-18(15-19(20)21(25)27-3)24-22(26)23(10-12-28-13-11-23)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,24,26)
InChIKeyZCPZLGNPLDXCCR-UHFFFAOYSA-N
XLogP3.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100719723
methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748818
ethyl 2-methoxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 100747803
N-(4-ethoxy-3-methylphenyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100660821
N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748445
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
CID 100681443
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
N-(6-methoxy-5-methyl-3-pyridinyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100772258

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate (CID 100748319) is methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate is CCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is ZCPZLGNPLDXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-29-20-9-8-18(15-19(20)21(25)27-3)24-22(26)23(10-12-28-13-11-23)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100748319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).