2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde

C14H8Cl4O2 — CID 105350008

IUPAC2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde
SMILESCOc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1C=O
InChIInChI=1S/C14H8Cl4O2/c1-20-11-3-2-7(4-8(11)6-19)12-9(15)5-10(16)13(17)14(12)18/h2-6H,1H3
InChIKeyKXDMFAOHSOAMJA-UHFFFAOYSA-N
MW350.03 g/mol
LogP5.79
Rot. Bonds3

About 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde

2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde (PubChem CID 105350008) has the molecular formula C14H8Cl4O2 and a molecular weight of 350.03 g/mol. Its IUPAC name is 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde
PubChem CID105350008
Molecular FormulaC14H8Cl4O2
Molecular Weight350.03 g/mol
Exact Mass347.93
IUPAC Name2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde
SMILESCOc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1C=O
InChIInChI=1S/C14H8Cl4O2/c1-20-11-3-2-7(4-8(11)6-19)12-9(15)5-10(16)13(17)14(12)18/h2-6H,1H3
InChIKeyKXDMFAOHSOAMJA-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.03
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dimethoxyphenyl)-2-methoxybenzaldehyde
CID 116810898
5-(3-chlorothiophen-2-yl)-2-methoxybenzaldehyde
CID 107360530
5-[4-(dimethylamino)phenyl]-2-methoxybenzaldehyde
CID 54912342
2-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
CID 172650125
5-(5-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 54910498
5-(3-bromophenyl)-2-methoxybenzaldehyde
CID 115503832
2-methoxy-5-(6-methyl-3-pyridinyl)benzaldehyde
CID 63157778
5-(4-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 74891133
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
N-[4-(3-formyl-4-methoxyphenyl)phenyl]acetamide
CID 58902871

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde?
The IUPAC name of 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde (CID 105350008) is 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde.
What is the SMILES notation for 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde?
The canonical SMILES for 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde is COc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1C=O.
What is the InChIKey of 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde?
The InChIKey is KXDMFAOHSOAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4O2/c1-20-11-3-2-7(4-8(11)6-19)12-9(15)5-10(16)13(17)14(12)18/h2-6H,1H3.
What are the key properties of 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde?
2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde has a molecular weight of 350.03 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2,3,4,6-tetrachlorophenyl)benzaldehyde is sourced from PubChem (CID 105350008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).