(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal

C17H15ClO4 — CID 146451631

IUPAC(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal
SMILESO=C/C=C(\c1ccc(OCCO)cc1)c1cccc(Cl)c1O
InChIInChI=1S/C17H15ClO4/c18-16-3-1-2-15(17(16)21)14(8-9-19)12-4-6-13(7-5-12)22-11-10-20/h1-9,20-21H,10-11H2/b14-8+
InChIKeyYJXHIKBOXPSAHE-RIYZIHGNSA-N
MW318.76 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal

(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal (PubChem CID 146451631) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal
PubChem CID146451631
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal
SMILESO=C/C=C(\c1ccc(OCCO)cc1)c1cccc(Cl)c1O
InChIInChI=1S/C17H15ClO4/c18-16-3-1-2-15(17(16)21)14(8-9-19)12-4-6-13(7-5-12)22-11-10-20/h1-9,20-21H,10-11H2/b14-8+
InChIKeyYJXHIKBOXPSAHE-RIYZIHGNSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal
CID 146451505
3-(2-chlorophenyl)-3-phenylprop-2-enal
CID 71369713
[4-(2-hydroxyethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 139738783
CID 162335780
CID 162335780
formic acid;2-phenoxyethanol
CID 71438669
[4-(2-hydroxyethoxy)phenyl]-oxosulfanium
CID 175309194
4-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylethenyl]phenyl]benzaldehyde
CID 141459269
(2,6-dichlorophenyl)-(4-propoxyphenyl)methanone
CID 114971046
2-chloro-N'-[4-(2-methoxyethoxy)benzoyl]benzohydrazide
CID 17353590
2-[4-(1-bromo-2-methylprop-1-enyl)phenoxy]ethanol
CID 15122292
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
sodium 2-[4-(2-chlorobenzoyl)phenoxy]acetate
CID 178200902

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal?
The IUPAC name of (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal (CID 146451631) is (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal is O=C/C=C(\c1ccc(OCCO)cc1)c1cccc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal?
The InChIKey is YJXHIKBOXPSAHE-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H15ClO4/c18-16-3-1-2-15(17(16)21)14(8-9-19)12-4-6-13(7-5-12)22-11-10-20/h1-9,20-21H,10-11H2/b14-8+.
What are the key properties of (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal?
(E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal has a molecular weight of 318.76 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2-hydroxyphenyl)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 146451631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).