4-(2,4,5-trichlorophenoxy)butanal

C10H9Cl3O2 — CID 155213152

IUPAC4-(2,4,5-trichlorophenoxy)butanal
SMILESO=CCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3O2/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h3,5-6H,1-2,4H2
InChIKeyMQHOFWGMOKDDOJ-UHFFFAOYSA-N
MW267.54 g/mol
LogP4.00
Rot. Bonds5

About 4-(2,4,5-trichlorophenoxy)butanal

4-(2,4,5-trichlorophenoxy)butanal (PubChem CID 155213152) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is 4-(2,4,5-trichlorophenoxy)butanal.

Molecular Properties

Compound Name4-(2,4,5-trichlorophenoxy)butanal
PubChem CID155213152
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name4-(2,4,5-trichlorophenoxy)butanal
SMILESO=CCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3O2/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h3,5-6H,1-2,4H2
InChIKeyMQHOFWGMOKDDOJ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 54.00
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
CID 54022479
2-(2,4,5-trichlorophenoxy)ethanol
CID 87745106
1,2,4-trichloro-5-undecoxybenzene
CID 518118
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
1,2,4-trichloro-5-(2,3-dichloropropoxy)benzene
CID 607333
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
3-(4-chloronaphthalen-1-yl)oxypropanal
CID 63040435

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trichlorophenoxy)butanal?
The IUPAC name of 4-(2,4,5-trichlorophenoxy)butanal (CID 155213152) is 4-(2,4,5-trichlorophenoxy)butanal.
What is the SMILES notation for 4-(2,4,5-trichlorophenoxy)butanal?
The canonical SMILES for 4-(2,4,5-trichlorophenoxy)butanal is O=CCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4,5-trichlorophenoxy)butanal?
The InChIKey is MQHOFWGMOKDDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h3,5-6H,1-2,4H2.
What are the key properties of 4-(2,4,5-trichlorophenoxy)butanal?
4-(2,4,5-trichlorophenoxy)butanal has a molecular weight of 267.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trichlorophenoxy)butanal is sourced from PubChem (CID 155213152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).