ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate

C24H31NO5 — CID 59219235

IUPACethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H31NO5/c1-6-29-22(26)13-10-17-8-7-9-18(14-17)19-11-12-21(28-5)20(15-19)16-25-23(27)30-24(2,3)4/h7-9,11-12,14-15H,6,10,13,16H2,1-5H3,(H,25,27)
InChIKeyHEZLDKCXOTYLFG-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.88
Rot. Bonds8

About ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate

ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate (PubChem CID 59219235) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
PubChem CID59219235
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H31NO5/c1-6-29-22(26)13-10-17-8-7-9-18(14-17)19-11-12-21(28-5)20(15-19)16-25-23(27)30-24(2,3)4/h7-9,11-12,14-15H,6,10,13,16H2,1-5H3,(H,25,27)
InChIKeyHEZLDKCXOTYLFG-UHFFFAOYSA-N
XLogP4.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
CID 139993960
ethyl 3-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoate
CID 10715833
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59218875
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate (CID 59219235) is ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate?
The InChIKey is HEZLDKCXOTYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-6-29-22(26)13-10-17-8-7-9-18(14-17)19-11-12-21(28-5)20(15-19)16-25-23(27)30-24(2,3)4/h7-9,11-12,14-15H,6,10,13,16H2,1-5H3,(H,25,27).
What are the key properties of ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate?
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate has a molecular weight of 413.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 59219235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).