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

C27H43BrClNO8 — CID 142409299

IUPACdiethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane
SMILESCC.CCOC(=O)C(CC)(C(=O)OCC)N(Cc1cc(OCCCOC)c(Cl)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37BrClNO8.C2H6/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;1-2/h14-15H,8-13,16H2,1-7H3;1-2H3
InChIKeyZVBRTDJVBKOXNO-UHFFFAOYSA-N
MW625.00 g/mol
LogP6.56
Rot. Bonds13

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

diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane (PubChem CID 142409299) has the molecular formula C27H43BrClNO8 and a molecular weight of 625.00 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;ethane.

Molecular Properties

Compound Namediethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane
PubChem CID142409299
Molecular FormulaC27H43BrClNO8
Molecular Weight625.00 g/mol
Exact Mass623.19
IUPAC Namediethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane
SMILESCC.CCOC(=O)C(CC)(C(=O)OCC)N(Cc1cc(OCCCOC)c(Cl)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37BrClNO8.C2H6/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;1-2/h14-15H,8-13,16H2,1-7H3;1-2H3
InChIKeyZVBRTDJVBKOXNO-UHFFFAOYSA-N
XLogP6.56
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 56.56
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;ethane?
The IUPAC name of diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane (CID 142409299) is diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane.
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;ethane?
The canonical SMILES for diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane is CC.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;ethane?
The InChIKey is ZVBRTDJVBKOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrClNO8.C2H6/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;1-2/h14-15H,8-13,16H2,1-7H3;1-2H3.
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;ethane?
diethyl 2-[[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethylpropanedioate;ethane has a molecular weight of 625.00 g/mol, XLogP of 6.56, 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;ethane is sourced from PubChem (CID 142409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).