(E)-2-chloro-4-phenylmethoxybut-2-enal

C11H11ClO2 — CID 25193959

IUPAC(E)-2-chloro-4-phenylmethoxybut-2-enal
SMILESO=C/C(Cl)=C\COCc1ccccc1
InChIInChI=1S/C11H11ClO2/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2/b11-6+
InChIKeyMDNCHWVQLZJGRE-IZZDOVSWSA-N
MW210.66 g/mol
LogP2.52
Rot. Bonds5

About (E)-2-chloro-4-phenylmethoxybut-2-enal

(E)-2-chloro-4-phenylmethoxybut-2-enal (PubChem CID 25193959) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-2-chloro-4-phenylmethoxybut-2-enal.

Molecular Properties

Compound Name(E)-2-chloro-4-phenylmethoxybut-2-enal
PubChem CID25193959
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(E)-2-chloro-4-phenylmethoxybut-2-enal
SMILESO=C/C(Cl)=C\COCc1ccccc1
InChIInChI=1S/C11H11ClO2/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2/b11-6+
InChIKeyMDNCHWVQLZJGRE-IZZDOVSWSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-bromo-3-phenylmethoxyprop-1-en-1-ol
CID 174340205
[(E)-3-bromo-3-fluoroprop-2-enoxy]methylbenzene
CID 11586810
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
CID 134967985
5-phenylmethoxypent-3-enal
CID 54324259
4-phenylmethoxybut-2-enal
CID 56616610
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
benzyl carbonochloridate
CID 10387
(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
CID 165000791

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-4-phenylmethoxybut-2-enal?
The IUPAC name of (E)-2-chloro-4-phenylmethoxybut-2-enal (CID 25193959) is (E)-2-chloro-4-phenylmethoxybut-2-enal.
What is the SMILES notation for (E)-2-chloro-4-phenylmethoxybut-2-enal?
The canonical SMILES for (E)-2-chloro-4-phenylmethoxybut-2-enal is O=C/C(Cl)=C\COCc1ccccc1.
What is the InChIKey of (E)-2-chloro-4-phenylmethoxybut-2-enal?
The InChIKey is MDNCHWVQLZJGRE-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H11ClO2/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2/b11-6+.
What are the key properties of (E)-2-chloro-4-phenylmethoxybut-2-enal?
(E)-2-chloro-4-phenylmethoxybut-2-enal has a molecular weight of 210.66 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-4-phenylmethoxybut-2-enal is sourced from PubChem (CID 25193959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).