(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one

C25H21ClN2O3 — CID 177427831

IUPAC(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccccc1/N=C(\c1ccccc1)c1cc(Cl)ccc1O)=C(\C)O
InChIInChI=1S/C25H21ClN2O3/c1-16(29)21(17(2)30)15-27-22-10-6-7-11-23(22)28-25(18-8-4-3-5-9-18)20-14-19(26)12-13-24(20)31/h3-15,29,31H,1-2H3/b21-16+,27-15+,28-25+
InChIKeyJBGQCDXAUCBHPN-UEGORJJTSA-N
MW432.91 g/mol
LogP6.34
Rot. Bonds6

About (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 177427831) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID177427831
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccccc1/N=C(\c1ccccc1)c1cc(Cl)ccc1O)=C(\C)O
InChIInChI=1S/C25H21ClN2O3/c1-16(29)21(17(2)30)15-27-22-10-6-7-11-23(22)28-25(18-8-4-3-5-9-18)20-14-19(26)12-13-24(20)31/h3-15,29,31H,1-2H3/b21-16+,27-15+,28-25+
InChIKeyJBGQCDXAUCBHPN-UEGORJJTSA-N
XLogP6.34
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[N-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]phenol
CID 3627789
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
2-[N-[2-(cinnamylideneamino)phenyl]-C-phenylcarbonimidoyl]-4-methylphenol
CID 3674808
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
4-chloro-2-[N-(2-chloro-3-pyridinyl)-C-phenylcarbonimidoyl]aniline
CID 54568106
(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one
CID 137346117
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone
CID 135672124

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 177427831) is (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1ccccc1/N=C(\c1ccccc1)c1cc(Cl)ccc1O)=C(\C)O.
What is the InChIKey of (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is JBGQCDXAUCBHPN-UEGORJJTSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16(29)21(17(2)30)15-27-22-10-6-7-11-23(22)28-25(18-8-4-3-5-9-18)20-14-19(26)12-13-24(20)31/h3-15,29,31H,1-2H3/b21-16+,27-15+,28-25+.
What are the key properties of (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 432.91 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 177427831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).