3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide

C23H18BrCl2NO2 — CID 3696314

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18BrCl2NO2/c24-19-7-1-17(2-8-19)15-29-20-9-3-16(4-10-20)6-12-23(28)27-14-18-5-11-21(25)22(26)13-18/h1-13H,14-15H2,(H,27,28)
InChIKeyRHIRRTAPLAZVLO-UHFFFAOYSA-N
MW491.21 g/mol
LogP6.66
Rot. Bonds7

About 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide

3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide (PubChem CID 3696314) has the molecular formula C23H18BrCl2NO2 and a molecular weight of 491.21 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
PubChem CID3696314
Molecular FormulaC23H18BrCl2NO2
Molecular Weight491.21 g/mol
Exact Mass488.99
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18BrCl2NO2/c24-19-7-1-17(2-8-19)15-29-20-9-3-16(4-10-20)6-12-23(28)27-14-18-5-11-21(25)22(26)13-18/h1-13H,14-15H2,(H,27,28)
InChIKeyRHIRRTAPLAZVLO-UHFFFAOYSA-N
XLogP6.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.21
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide
CID 5129558
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1472309
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 51057674
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
CID 102530857
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide (CID 3696314) is 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide is O=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide?
The InChIKey is RHIRRTAPLAZVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2NO2/c24-19-7-1-17(2-8-19)15-29-20-9-3-16(4-10-20)6-12-23(28)27-14-18-5-11-21(25)22(26)13-18/h1-13H,14-15H2,(H,27,28).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide?
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide has a molecular weight of 491.21 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 3696314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).