(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal

C9H6Cl2O2 — CID 51372688

IUPAC(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
SMILESO=C/C(=C/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-5,12H/b7-4-
InChIKeyKKGNSPZVQGSOAL-DAXSKMNVSA-N
MW217.05 g/mol
LogP3.09
Rot. Bonds2

About (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal

(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal (PubChem CID 51372688) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal.

Molecular Properties

Compound Name(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
PubChem CID51372688
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
SMILESO=C/C(=C/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-5,12H/b7-4-
InChIKeyKKGNSPZVQGSOAL-DAXSKMNVSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol
CID 124638959
1,2-dichloro-4-[(E)-4-chlorobut-2-en-2-yl]benzene
CID 131856850
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
4-[(E)-1-bromoprop-1-en-2-yl]-1,2-dichlorobenzene
CID 87184625
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
[4-[4-(bromomethyl)phenyl]phenyl]-(3,4-dichlorophenyl)methanone
CID 19043698
(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal
CID 145351651
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal?
The IUPAC name of (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal (CID 51372688) is (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal.
What is the SMILES notation for (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal?
The canonical SMILES for (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal is O=C/C(=C/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal?
The InChIKey is KKGNSPZVQGSOAL-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-5,12H/b7-4-.
What are the key properties of (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal?
(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal has a molecular weight of 217.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal is sourced from PubChem (CID 51372688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).