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

C52H42ClNO8S — CID 159000031

IUPAC3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
SMILESCc1cccc(C=O)c1.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1
InChIInChI=1S/2C13H10O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;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/h2*1-10H;2-6H,1H3;1-5H;1-5H;1-4H
InChIKeyJRFOMPSWWAFBII-UHFFFAOYSA-N
MW876.43 g/mol
LogP13.00
Rot. Bonds10

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

3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde (PubChem CID 159000031) has the molecular formula C52H42ClNO8S and a molecular weight of 876.43 g/mol. Its IUPAC name is 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
PubChem CID159000031
Molecular FormulaC52H42ClNO8S
Molecular Weight876.43 g/mol
Exact Mass875.23
IUPAC Name3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
SMILESCc1cccc(C=O)c1.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1
InChIInChI=1S/2C13H10O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;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/h2*1-10H;2-6H,1H3;1-5H;1-5H;1-4H
InChIKeyJRFOMPSWWAFBII-UHFFFAOYSA-N
XLogP13.00
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.43
LogP ≤ 513.00
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;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The IUPAC name of 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde (CID 159000031) is 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde.
What is the SMILES notation for 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The canonical SMILES for 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde is Cc1cccc(C=O)c1.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccc(Cl)c1.O=Cc1cccc(Oc2ccccc2)c1.O=Cc1cccs1.O=Cc1ccncc1.
What is the InChIKey of 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
The InChIKey is JRFOMPSWWAFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10O2.C8H8O.C7H5ClO.C6H5NO.C5H4OS/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;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/h2*1-10H;2-6H,1H3;1-5H;1-5H;1-4H.
What are the key properties of 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde?
3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde has a molecular weight of 876.43 g/mol, XLogP of 13.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde is sourced from PubChem (CID 159000031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).