N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide

C27H28BrClN2O3 — CID 166854985

IUPACN-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide
SMILESC#CCOc1cc(OCc2cccc(C3=CCCC=C3)c2Br)c(Cl)cc1CNCCNC(C)=O
InChIInChI=1S/C27H28BrClN2O3/c1-3-14-33-25-16-26(24(29)15-22(25)17-30-12-13-31-19(2)32)34-18-21-10-7-11-23(27(21)28)20-8-5-4-6-9-20/h1,5,7-11,15-16,30H,4,6,12-14,17-18H2,2H3,(H,31,32)
InChIKeyZUOYHLCZWKWDLD-UHFFFAOYSA-N
MW543.89 g/mol
LogP5.65
Rot. Bonds11

About N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide

N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide (PubChem CID 166854985) has the molecular formula C27H28BrClN2O3 and a molecular weight of 543.89 g/mol. Its IUPAC name is N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide
PubChem CID166854985
Molecular FormulaC27H28BrClN2O3
Molecular Weight543.89 g/mol
Exact Mass542.10
IUPAC NameN-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide
SMILESC#CCOc1cc(OCc2cccc(C3=CCCC=C3)c2Br)c(Cl)cc1CNCCNC(C)=O
InChIInChI=1S/C27H28BrClN2O3/c1-3-14-33-25-16-26(24(29)15-22(25)17-30-12-13-31-19(2)32)34-18-21-10-7-11-23(27(21)28)20-8-5-4-6-9-20/h1,5,7-11,15-16,30H,4,6,12-14,17-18H2,2H3,(H,31,32)
InChIKeyZUOYHLCZWKWDLD-UHFFFAOYSA-N
XLogP5.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide (CID 166854985) is N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide is C#CCOc1cc(OCc2cccc(C3=CCCC=C3)c2Br)c(Cl)cc1CNCCNC(C)=O.
What is the InChIKey of N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide?
The InChIKey is ZUOYHLCZWKWDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O3/c1-3-14-33-25-16-26(24(29)15-22(25)17-30-12-13-31-19(2)32)34-18-21-10-7-11-23(27(21)28)20-8-5-4-6-9-20/h1,5,7-11,15-16,30H,4,6,12-14,17-18H2,2H3,(H,31,32).
What are the key properties of N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide?
N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide has a molecular weight of 543.89 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166854985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).