N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide

C32H35BrClNO3 — CID 144986022

IUPACN-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide
SMILESC=C(C)c1cccc(-c2cc(OC3CCC(OCc4ccc(Cl)cc4Br)CC3)ccc2CCNC(C)=O)c1
InChIInChI=1S/C32H35BrClNO3/c1-21(2)24-5-4-6-25(17-24)31-19-30(10-8-23(31)15-16-35-22(3)36)38-29-13-11-28(12-14-29)37-20-26-7-9-27(34)18-32(26)33/h4-10,17-19,28-29H,1,11-16,20H2,2-3H3,(H,35,36)
InChIKeyFECVYLLRHCAYMS-UHFFFAOYSA-N
MW596.99 g/mol
LogP8.39
Rot. Bonds10

About N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide

N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide (PubChem CID 144986022) has the molecular formula C32H35BrClNO3 and a molecular weight of 596.99 g/mol. Its IUPAC name is N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide
PubChem CID144986022
Molecular FormulaC32H35BrClNO3
Molecular Weight596.99 g/mol
Exact Mass595.15
IUPAC NameN-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide
SMILESC=C(C)c1cccc(-c2cc(OC3CCC(OCc4ccc(Cl)cc4Br)CC3)ccc2CCNC(C)=O)c1
InChIInChI=1S/C32H35BrClNO3/c1-21(2)24-5-4-6-25(17-24)31-19-30(10-8-23(31)15-16-35-22(3)36)38-29-13-11-28(12-14-29)37-20-26-7-9-27(34)18-32(26)33/h4-10,17-19,28-29H,1,11-16,20H2,2-3H3,(H,35,36)
InChIKeyFECVYLLRHCAYMS-UHFFFAOYSA-N
XLogP8.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134280937
N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134281004
N-[2-[2-(3-ethylphenyl)-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
CID 144986039
N-[2-[2-(3-ethylphenyl)-4-(3-phenylmethoxycyclohexyl)oxyphenyl]ethyl]acetamide
CID 144986038
N-[2-[2-(3-fluorophenyl)-4-(4-piperidin-4-ylcyclohexyl)oxyphenyl]ethyl]acetamide
CID 71695640
5-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[4-[4-[(4-chloro-2-methoxyphenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[4-[4-[(2,6-dichlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]pentan-2-one;5-[2-(3-fluorophenyl)-4-[4-[(4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]pentan-2-one;methane
CID 159274058
N-[2-(2-bromo-6-cyclopropyloxyquinolin-4-yl)ethyl]acetamide
CID 162686330
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene
CID 159057155
N-[2-(7-cyclopropyloxy-3-hydroxynaphthalen-1-yl)ethyl]acetamide
CID 162686348
4-chloro-2-(3-cyclopentyloxyphenyl)-1-ethylbenzene
CID 123576563

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide (CID 144986022) is N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide is C=C(C)c1cccc(-c2cc(OC3CCC(OCc4ccc(Cl)cc4Br)CC3)ccc2CCNC(C)=O)c1.
What is the InChIKey of N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide?
The InChIKey is FECVYLLRHCAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrClNO3/c1-21(2)24-5-4-6-25(17-24)31-19-30(10-8-23(31)15-16-35-22(3)36)38-29-13-11-28(12-14-29)37-20-26-7-9-27(34)18-32(26)33/h4-10,17-19,28-29H,1,11-16,20H2,2-3H3,(H,35,36).
What are the key properties of N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide?
N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide has a molecular weight of 596.99 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 144986022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).