3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde

C47H40ClNO8S — CID 159909266

IUPAC3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
SMILESCOc1ccc(C=O)cc1.Cc1cccc(C=O)c1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1
InChIInChI=1S/C13H10O2.C8H8O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-10-8-4-2-7(6-9)3-5-8;1-7-3-2-4-8(5-7)6-9;8-7-3-1-2-6(4-7)5-9;8-5-6-1-3-7-4-2-6;6-4-5-2-1-3-7-5/h1-10H;2-6H,1H3;2-6H,1H3;1-5H;1-5H;1-4H
InChIKeyNWYWYCDNFMPVPY-UHFFFAOYSA-N
MW814.36 g/mol
LogP11.21
Rot. Bonds9

About 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde

3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde (PubChem CID 159909266) has the molecular formula C47H40ClNO8S and a molecular weight of 814.36 g/mol. Its IUPAC name is 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
PubChem CID159909266
Molecular FormulaC47H40ClNO8S
Molecular Weight814.36 g/mol
Exact Mass813.22
IUPAC Name3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
SMILESCOc1ccc(C=O)cc1.Cc1cccc(C=O)c1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1
InChIInChI=1S/C13H10O2.C8H8O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-10-8-4-2-7(6-9)3-5-8;1-7-3-2-4-8(5-7)6-9;8-7-3-1-2-6(4-7)5-9;8-5-6-1-3-7-4-2-6;6-4-5-2-1-3-7-5/h1-10H;2-6H,1H3;2-6H,1H3;1-5H;1-5H;1-4H
InChIKeyNWYWYCDNFMPVPY-UHFFFAOYSA-N
XLogP11.21
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.36
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The IUPAC name of 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde (CID 159909266) is 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde.
What is the SMILES notation for 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The canonical SMILES for 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde is COc1ccc(C=O)cc1.Cc1cccc(C=O)c1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1.
What is the InChIKey of 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The InChIKey is NWYWYCDNFMPVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C8H8O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-10-8-4-2-7(6-9)3-5-8;1-7-3-2-4-8(5-7)6-9;8-7-3-1-2-6(4-7)5-9;8-5-6-1-3-7-4-2-6;6-4-5-2-1-3-7-5/h1-10H;2-6H,1H3;2-6H,1H3;1-5H;1-5H;1-4H.
What are the key properties of 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde has a molecular weight of 814.36 g/mol, XLogP of 11.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde is sourced from PubChem (CID 159909266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).