4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde

C59H46N2O8S3 — CID 159544148

IUPAC4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde
SMILESCOc1ccc(-c2ccc(C=O)cc2)cc1.COc1ccc(-c2ccc(C=O)s2)cc1.O=Cc1ccc(-c2ccc(O)cc2)cc1.O=Cc1ccc(-c2cccs2)cc1.O=Cc1ccc(-c2cncnc2)s1
InChIInChI=1S/C14H12O2.C13H10O2.C12H10O2S.C11H8OS.C9H6N2OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;12-5-8-1-2-9(13-8)7-3-10-6-11-4-7/h2-10H,1H3;1-9,15H;2-8H,1H3;1-8H;1-6H
InChIKeyMEOWHYYAHFYARO-UHFFFAOYSA-N
MW1007.22 g/mol
LogP14.53
Rot. Bonds12

About 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde

4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde (PubChem CID 159544148) has the molecular formula C59H46N2O8S3 and a molecular weight of 1007.22 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde
PubChem CID159544148
Molecular FormulaC59H46N2O8S3
Molecular Weight1007.22 g/mol
Exact Mass1006.24
IUPAC Name4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde
SMILESCOc1ccc(-c2ccc(C=O)cc2)cc1.COc1ccc(-c2ccc(C=O)s2)cc1.O=Cc1ccc(-c2ccc(O)cc2)cc1.O=Cc1ccc(-c2cccs2)cc1.O=Cc1ccc(-c2cncnc2)s1
InChIInChI=1S/C14H12O2.C13H10O2.C12H10O2S.C11H8OS.C9H6N2OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;12-5-8-1-2-9(13-8)7-3-10-6-11-4-7/h2-10H,1H3;1-9,15H;2-8H,1H3;1-8H;1-6H
InChIKeyMEOWHYYAHFYARO-UHFFFAOYSA-N
XLogP14.53
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.22
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde with MolForge

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Related Compounds

5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
2-[3-(4-methoxyphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)phenyl]-5-thiophen-2-ylthiophene
CID 25194683
5-(2-ethyl-4-thiophen-2-ylphenyl)thiophene-2-carbaldehyde
CID 141257882
5-(2,6-diethyl-4-thiophen-2-ylphenyl)thiophene-2-carbaldehyde
CID 141257761
5-thiophen-2-ylpyridine-3-carbaldehyde
CID 11805508
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
4-(4-hydroxyphenyl)benzaldehyde
CID 2759299
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
5-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiophene-2-carbaldehyde
CID 82484736
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
ethane;4-(4-methoxyphenyl)phenol
CID 161219857

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde?
The IUPAC name of 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde (CID 159544148) is 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde.
What is the SMILES notation for 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde?
The canonical SMILES for 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde is COc1ccc(-c2ccc(C=O)cc2)cc1.COc1ccc(-c2ccc(C=O)s2)cc1.O=Cc1ccc(-c2ccc(O)cc2)cc1.O=Cc1ccc(-c2cccs2)cc1.O=Cc1ccc(-c2cncnc2)s1.
What is the InChIKey of 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde?
The InChIKey is MEOWHYYAHFYARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C13H10O2.C12H10O2S.C11H8OS.C9H6N2OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;12-5-8-1-2-9(13-8)7-3-10-6-11-4-7/h2-10H,1H3;1-9,15H;2-8H,1H3;1-8H;1-6H.
What are the key properties of 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde?
4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde has a molecular weight of 1007.22 g/mol, XLogP of 14.53, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)benzaldehyde;4-(4-methoxyphenyl)benzaldehyde;5-(4-methoxyphenyl)thiophene-2-carbaldehyde;5-pyrimidin-5-ylthiophene-2-carbaldehyde;4-thiophen-2-ylbenzaldehyde is sourced from PubChem (CID 159544148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).