ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate

C25H33ClN2O5 — CID 69353407

IUPACethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1Oc1cccc([C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33ClN2O5/c1-6-31-23(29)11-8-14-27-21-13-12-19(26)16-22(21)32-20-10-7-9-18(15-20)17(2)28-24(30)33-25(3,4)5/h7,9-10,12-13,15-17,27H,6,8,11,14H2,1-5H3,(H,28,30)/t17-/m0/s1
InChIKeySFFFBAIEJGTFFH-KRWDZBQOSA-N
MW477.00 g/mol
LogP6.47
Rot. Bonds10

About ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate

ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate (PubChem CID 69353407) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate
PubChem CID69353407
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Nameethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1Oc1cccc([C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33ClN2O5/c1-6-31-23(29)11-8-14-27-21-13-12-19(26)16-22(21)32-20-10-7-9-18(15-20)17(2)28-24(30)33-25(3,4)5/h7,9-10,12-13,15-17,27H,6,8,11,14H2,1-5H3,(H,28,30)/t17-/m0/s1
InChIKeySFFFBAIEJGTFFH-KRWDZBQOSA-N
XLogP6.47
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate with MolForge

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Related Compounds

ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate
CID 21072941
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
CID 69352573
CID 69352573
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
CID 69352784
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate?
The IUPAC name of ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate (CID 69353407) is ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate?
The canonical SMILES for ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate is CCOC(=O)CCCNc1ccc(Cl)cc1Oc1cccc([C@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate?
The InChIKey is SFFFBAIEJGTFFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33ClN2O5/c1-6-31-23(29)11-8-14-27-21-13-12-19(26)16-22(21)32-20-10-7-9-18(15-20)17(2)28-24(30)33-25(3,4)5/h7,9-10,12-13,15-17,27H,6,8,11,14H2,1-5H3,(H,28,30)/t17-/m0/s1.
What are the key properties of ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate?
ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate has a molecular weight of 477.00 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate is sourced from PubChem (CID 69353407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).