N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide

C23H21BrClNO4 — CID 68977017

IUPACN-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2cc(Br)ccc2NC(=O)CCl)cc1
InChIInChI=1S/C23H21BrClNO4/c1-29-18-8-3-15(4-9-18)23(28,16-5-10-19(30-2)11-6-16)20-13-17(24)7-12-21(20)26-22(27)14-25/h3-13,28H,14H2,1-2H3,(H,26,27)
InChIKeyIAYJRQCKRZYVJJ-UHFFFAOYSA-N
MW490.78 g/mol
LogP4.93
Rot. Bonds7

About N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide

N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide (PubChem CID 68977017) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide
PubChem CID68977017
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC NameN-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2cc(Br)ccc2NC(=O)CCl)cc1
InChIInChI=1S/C23H21BrClNO4/c1-29-18-8-3-15(4-9-18)23(28,16-5-10-19(30-2)11-6-16)20-13-17(24)7-12-21(20)26-22(27)14-25/h3-13,28H,14H2,1-2H3,(H,26,27)
InChIKeyIAYJRQCKRZYVJJ-UHFFFAOYSA-N
XLogP4.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
N-[4-bromo-2-(1-hydroxy-1-thiophen-2-ylethyl)phenyl]-2-chloroacetamide
CID 68864161
N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide
CID 68866178
N-(2-amino-4-bromophenyl)-2-chloroacetamide
CID 66911433
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
2-chloro-N-[4-methoxy-2-[4-(trifluoromethyl)benzoyl]phenyl]acetamide
CID 86231173
2-chloro-N-(2,5-dibromophenyl)acetamide
CID 3433301
methyl 5-bromo-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
CID 8867169
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
5-bromo-2-[(2-chloroacetyl)amino]benzamide
CID 12031979

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide?
The IUPAC name of N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide (CID 68977017) is N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide is COc1ccc(C(O)(c2ccc(OC)cc2)c2cc(Br)ccc2NC(=O)CCl)cc1.
What is the InChIKey of N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide?
The InChIKey is IAYJRQCKRZYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-29-18-8-3-15(4-9-18)23(28,16-5-10-19(30-2)11-6-16)20-13-17(24)7-12-21(20)26-22(27)14-25/h3-13,28H,14H2,1-2H3,(H,26,27).
What are the key properties of N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide?
N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide has a molecular weight of 490.78 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 68977017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).