2-[chloro-(4-chlorophenyl)methylidene]pentanal

C12H12Cl2O — CID 3019219

IUPAC2-[chloro-(4-chlorophenyl)methylidene]pentanal
SMILESCCCC(C=O)=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3
InChIKeyCMRGGSDHVDGWQE-UHFFFAOYSA-N
MW243.13 g/mol
LogP4.29
Rot. Bonds4

About 2-[chloro-(4-chlorophenyl)methylidene]pentanal

2-[chloro-(4-chlorophenyl)methylidene]pentanal (PubChem CID 3019219) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is 2-[chloro-(4-chlorophenyl)methylidene]pentanal.

Molecular Properties

Compound Name2-[chloro-(4-chlorophenyl)methylidene]pentanal
PubChem CID3019219
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name2-[chloro-(4-chlorophenyl)methylidene]pentanal
SMILESCCCC(C=O)=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3
InChIKeyCMRGGSDHVDGWQE-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-chloro-4-[(E)-1,2-dichloro-2-(4-chlorophenyl)ethenyl]benzene
CID 13114440
(E)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 5386812
1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671
1-(4-chlorophenyl)-2-(methylamino)pent-1-en-1-ol
CID 154220297
1-chloro-4-[(E)-1-chloro-2-iodoethenyl]benzene
CID 166064052
(E)-3-chloro-3-(4-chlorophenyl)prop-2-en-1-ol
CID 87277386
(E)-3-chloro-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enal
CID 87444708
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
S-(4-chlorophenyl) decanethioate
CID 71395565

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-chlorophenyl)methylidene]pentanal?
The IUPAC name of 2-[chloro-(4-chlorophenyl)methylidene]pentanal (CID 3019219) is 2-[chloro-(4-chlorophenyl)methylidene]pentanal.
What is the SMILES notation for 2-[chloro-(4-chlorophenyl)methylidene]pentanal?
The canonical SMILES for 2-[chloro-(4-chlorophenyl)methylidene]pentanal is CCCC(C=O)=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-[chloro-(4-chlorophenyl)methylidene]pentanal?
The InChIKey is CMRGGSDHVDGWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3.
What are the key properties of 2-[chloro-(4-chlorophenyl)methylidene]pentanal?
2-[chloro-(4-chlorophenyl)methylidene]pentanal has a molecular weight of 243.13 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-chlorophenyl)methylidene]pentanal is sourced from PubChem (CID 3019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).