(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate

C15H10ClIO4 — CID 4766801

IUPAC(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
SMILESCOc1cc(C=O)cc(I)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H10ClIO4/c1-20-13-7-9(8-18)6-12(17)14(13)21-15(19)10-4-2-3-5-11(10)16/h2-8H,1H3
InChIKeyOCDLULSDBRRLCD-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.98
Rot. Bonds4

About (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate

(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate (PubChem CID 4766801) has the molecular formula C15H10ClIO4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
PubChem CID4766801
Molecular FormulaC15H10ClIO4
Molecular Weight416.60 g/mol
Exact Mass415.93
IUPAC Name(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
SMILESCOc1cc(C=O)cc(I)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H10ClIO4/c1-20-13-7-9(8-18)6-12(17)14(13)21-15(19)10-4-2-3-5-11(10)16/h2-8H,1H3
InChIKeyOCDLULSDBRRLCD-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19673976
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(2-chloro-4-formyl-6-methoxyphenyl) furan-2-carboxylate
CID 974648
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19662669
4-[(2-chlorophenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 580684
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 4770099
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate?
The IUPAC name of (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate (CID 4766801) is (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate.
What is the SMILES notation for (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate?
The canonical SMILES for (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate is COc1cc(C=O)cc(I)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate?
The InChIKey is OCDLULSDBRRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIO4/c1-20-13-7-9(8-18)6-12(17)14(13)21-15(19)10-4-2-3-5-11(10)16/h2-8H,1H3.
What are the key properties of (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate?
(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate has a molecular weight of 416.60 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate is sourced from PubChem (CID 4766801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).