diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate

C25H37BrClNO8 — CID 142409300

IUPACdiethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)N(Cc1cc(OCCCOC)c(Cl)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37BrClNO8/c1-8-25(21(29)33-9-2,22(30)34-10-3)28(23(31)36-24(4,5)6)16-17-14-20(19(27)15-18(17)26)35-13-11-12-32-7/h14-15H,8-13,16H2,1-7H3
InChIKeyMIRGLVHAKSWTGM-UHFFFAOYSA-N
MW594.93 g/mol
LogP5.53
Rot. Bonds13

About diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate

diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate (PubChem CID 142409300) has the molecular formula C25H37BrClNO8 and a molecular weight of 594.93 g/mol. Its IUPAC name is diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate
PubChem CID142409300
Molecular FormulaC25H37BrClNO8
Molecular Weight594.93 g/mol
Exact Mass593.14
IUPAC Namediethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)N(Cc1cc(OCCCOC)c(Cl)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37BrClNO8/c1-8-25(21(29)33-9-2,22(30)34-10-3)28(23(31)36-24(4,5)6)16-17-14-20(19(27)15-18(17)26)35-13-11-12-32-7/h14-15H,8-13,16H2,1-7H3
InChIKeyMIRGLVHAKSWTGM-UHFFFAOYSA-N
XLogP5.53
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate?
The IUPAC name of diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate (CID 142409300) is diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate is CCOC(=O)C(CC)(C(=O)OCC)N(Cc1cc(OCCCOC)c(Cl)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate?
The InChIKey is MIRGLVHAKSWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrClNO8/c1-8-25(21(29)33-9-2,22(30)34-10-3)28(23(31)36-24(4,5)6)16-17-14-20(19(27)15-18(17)26)35-13-11-12-32-7/h14-15H,8-13,16H2,1-7H3.
What are the key properties of diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate?
diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate has a molecular weight of 594.93 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate is sourced from PubChem (CID 142409300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).