[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H22BrNO5 — CID 6874053

IUPAC[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrNO5/c1-29-23-13-9-18(15-24(23)30-2)10-14-25(28)32-27-16-20-5-3-4-6-22(20)31-17-19-7-11-21(26)12-8-19/h3-16H,17H2,1-2H3/b14-10+,27-16+
InChIKeyFRYQOGFDGJGWKV-ZUUNFTTNSA-N
MW496.36 g/mol
LogP5.64
Rot. Bonds9

About [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6874053) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6874053
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Name[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrNO5/c1-29-23-13-9-18(15-24(23)30-2)10-14-25(28)32-27-16-20-5-3-4-6-22(20)31-17-19-7-11-21(26)12-8-19/h3-16H,17H2,1-2H3/b14-10+,27-16+
InChIKeyFRYQOGFDGJGWKV-ZUUNFTTNSA-N
XLogP5.64
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592369
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19541336
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6874053) is [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC.
What is the InChIKey of [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FRYQOGFDGJGWKV-ZUUNFTTNSA-N. The full InChI is InChI=1S/C25H22BrNO5/c1-29-23-13-9-18(15-24(23)30-2)10-14-25(28)32-27-16-20-5-3-4-6-22(20)31-17-19-7-11-21(26)12-8-19/h3-16H,17H2,1-2H3/b14-10+,27-16+.
What are the key properties of [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 496.36 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6874053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).