(E)-3-chloro-3-(4-methylphenyl)prop-2-enal

C10H9ClO — CID 11412730

IUPAC(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
SMILESCc1ccc(/C(Cl)=C\C=O)cc1
InChIInChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-7H,1H3/b10-6+
InChIKeyMOFCXDAXCLPORX-UXBLZVDNSA-N
MW180.63 g/mol
LogP2.77
Rot. Bonds2

About (E)-3-chloro-3-(4-methylphenyl)prop-2-enal

(E)-3-chloro-3-(4-methylphenyl)prop-2-enal (PubChem CID 11412730) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is (E)-3-chloro-3-(4-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
PubChem CID11412730
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
SMILESCc1ccc(/C(Cl)=C\C=O)cc1
InChIInChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-7H,1H3/b10-6+
InChIKeyMOFCXDAXCLPORX-UXBLZVDNSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.77
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

[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
CID 93012319
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 92858270
4-methylbenzoyl chloride
CID 13405
3-chloro-2-methyl-3-(4-methylphenyl)prop-2-enal
CID 3018089
3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal
CID 57087279
1-[(1Z,4E)-1,5-dichloro-1,5-bis(4-methylphenyl)penta-1,4-dien-3-yl]-4-methylbenzene
CID 15526799
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
CID 6001935
ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
CID 53486604
3-(4-methylphenyl)-3-pyridin-1-ium-1-ylprop-2-enal
CID 71399375
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(4-methylphenyl)prop-2-enal?
The IUPAC name of (E)-3-chloro-3-(4-methylphenyl)prop-2-enal (CID 11412730) is (E)-3-chloro-3-(4-methylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-chloro-3-(4-methylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-chloro-3-(4-methylphenyl)prop-2-enal is Cc1ccc(/C(Cl)=C\C=O)cc1.
What is the InChIKey of (E)-3-chloro-3-(4-methylphenyl)prop-2-enal?
The InChIKey is MOFCXDAXCLPORX-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-7H,1H3/b10-6+.
What are the key properties of (E)-3-chloro-3-(4-methylphenyl)prop-2-enal?
(E)-3-chloro-3-(4-methylphenyl)prop-2-enal has a molecular weight of 180.63 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(4-methylphenyl)prop-2-enal is sourced from PubChem (CID 11412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).