[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate

C23H17BrClNO4 — CID 174233941

IUPAC[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C23H17BrClNO4/c1-29-21-13-16(14-26-18-6-8-19(27)9-7-18)12-20(24)23(21)30-22(28)10-5-15-3-2-4-17(25)11-15/h2-14,27H,1H3/b10-5?,26-14+
InChIKeyQQBIUXMPQJMGHQ-AWCVEROYSA-N
MW486.75 g/mol
LogP6.19
Rot. Bonds6

About [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate

[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 174233941) has the molecular formula C23H17BrClNO4 and a molecular weight of 486.75 g/mol. Its IUPAC name is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
PubChem CID174233941
Molecular FormulaC23H17BrClNO4
Molecular Weight486.75 g/mol
Exact Mass485.00
IUPAC Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C23H17BrClNO4/c1-29-21-13-16(14-26-18-6-8-19(27)9-7-18)12-20(24)23(21)30-22(28)10-5-15-3-2-4-17(25)11-15/h2-14,27H,1H3/b10-5?,26-14+
InChIKeyQQBIUXMPQJMGHQ-AWCVEROYSA-N
XLogP6.19
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824221
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
4-[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 136693653
4-[[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 174598754
(NE)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 6898200
5-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885112
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate (CID 174233941) is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate is COc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is QQBIUXMPQJMGHQ-AWCVEROYSA-N. The full InChI is InChI=1S/C23H17BrClNO4/c1-29-21-13-16(14-26-18-6-8-19(27)9-7-18)12-20(24)23(21)30-22(28)10-5-15-3-2-4-17(25)11-15/h2-14,27H,1H3/b10-5?,26-14+.
What are the key properties of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate?
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 486.75 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 174233941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).