(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide

C16H12BrCl2NO2 — CID 91684801

IUPAC(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H12BrCl2NO2/c17-12-7-10(3-6-16(20)21)2-5-15(12)22-9-11-1-4-13(18)14(19)8-11/h1-8H,9H2,(H2,20,21)/b6-3+
InChIKeyJVVZGWSYTNZJRL-ZZXKWVIFSA-N
MW401.09 g/mol
LogP4.83
Rot. Bonds5

About (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide

(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 91684801) has the molecular formula C16H12BrCl2NO2 and a molecular weight of 401.09 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID91684801
Molecular FormulaC16H12BrCl2NO2
Molecular Weight401.09 g/mol
Exact Mass398.94
IUPAC Name(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H12BrCl2NO2/c17-12-7-10(3-6-16(20)21)2-5-15(12)22-9-11-1-4-13(18)14(19)8-11/h1-8H,9H2,(H2,20,21)/b6-3+
InChIKeyJVVZGWSYTNZJRL-ZZXKWVIFSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.09
LogP ≤ 54.83
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

(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91683383
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (CID 91684801) is (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is JVVZGWSYTNZJRL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H12BrCl2NO2/c17-12-7-10(3-6-16(20)21)2-5-15(12)22-9-11-1-4-13(18)14(19)8-11/h1-8H,9H2,(H2,20,21)/b6-3+.
What are the key properties of (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 401.09 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 91684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).